ChemFOnt: Showing chemical card for ({2-acetyl-7-hydroxy-2-methyl-1H,2H,3H,4H,9H-2λ⁵-pyrido[3,4-b]indol-1-yl}methoxy)sulfonic acid (CFc000152922)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:36:58 UTC

Chemfont ID

CFc000152922

Molecule Identification

Common Name

({2-acetyl-7-hydroxy-2-methyl-1H,2H,3H,4H,9H-2λ⁵-pyrido[3,4-b]indol-1-yl}methoxy)sulfonic acid

Definition

({2-acetyl-7-hydroxy-2-methyl-1H,2H,3H,4H,9H-2λ⁵-pyrido[3,4-b]indol-1-yl}methoxy)sulfonic acid is possibly neutral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
({2-acetyl-7-hydroxy-2-methyl-1H,2H,3H,4H,9H-2λ⁵-pyrido[3,4-b]indol-1-yl}methoxy)sulfonate	Generator
({2-acetyl-7-hydroxy-2-methyl-1H,2H,3H,4H,9H-2λ⁵-pyrido[3,4-b]indol-1-yl}methoxy)sulphonate	Generator
({2-acetyl-7-hydroxy-2-methyl-1H,2H,3H,4H,9H-2λ⁵-pyrido[3,4-b]indol-1-yl}methoxy)sulphonic acid	Generator

Chemical Formula

C₁₅H₁₉N₂O₆S

Average Molecular Weight

355.39

Monoisotopic Molecular Weight

355.096382514

IUPAC Name

({2-acetyl-7-hydroxy-2-methyl-1H,2H,3H,4H,9H-2lambda5-pyrido[3,4-b]indol-1-yl}methoxy)sulfonic acid

Traditional Name

{2-acetyl-7-hydroxy-2-methyl-1H,2H,3H,4H,9H-2lambda5-pyrido[3,4-b]indol-1-yl}methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

CC(=O)[N]1(C)CCC2=C(NC3=C2C=CC(O)=C3)C1COS(O)(=O)=O

InChI Identifier

InChI=1S/C15H19N2O6S/c1-9(18)17(2)6-5-12-11-4-3-10(19)7-13(11)16-15(12)14(17)8-23-24(20,21)22/h3-4,7,14,16,19H,5-6,8H2,1-2H3,(H,20,21,22)

InChI Key

RNBZXFDFEYOGEP-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.1 g/L	ALOGPS
logP	0.41	ALOGPS
logS	-3.5	ALOGPS
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	116.69 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	86.78 m³·mol⁻¹	ChemAxon
Polarizability	35.21 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0172514

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for ({2-acetyl-7-hydroxy-2-methyl-1H,2H,3H,4H,9H-2λ⁵-pyrido[3,4-b]indol-1-yl}methoxy)sulfonic acid (CFc000152922)

MOL for CFc000152922 (({2-acetyl-7-hydroxy-2-methyl-1H,2H,3H,4H,9H-2λ⁵-pyrido[3,4-b]indol-1-yl}methoxy)sulfonic acid)

3D MOL for CFc000152922 (({2-acetyl-7-hydroxy-2-methyl-1H,2H,3H,4H,9H-2λ⁵-pyrido[3,4-b]indol-1-yl}methoxy)sulfonic acid)

3D SDF for CFc000152922 (({2-acetyl-7-hydroxy-2-methyl-1H,2H,3H,4H,9H-2λ⁵-pyrido[3,4-b]indol-1-yl}methoxy)sulfonic acid)

3D-SDF for CFc000152922 (({2-acetyl-7-hydroxy-2-methyl-1H,2H,3H,4H,9H-2λ⁵-pyrido[3,4-b]indol-1-yl}methoxy)sulfonic acid)

PDB for CFc000152922 (({2-acetyl-7-hydroxy-2-methyl-1H,2H,3H,4H,9H-2λ⁵-pyrido[3,4-b]indol-1-yl}methoxy)sulfonic acid)

3D PDB for CFc000152922 (({2-acetyl-7-hydroxy-2-methyl-1H,2H,3H,4H,9H-2λ⁵-pyrido[3,4-b]indol-1-yl}methoxy)sulfonic acid)

SMILES for CFc000152922 (({2-acetyl-7-hydroxy-2-methyl-1H,2H,3H,4H,9H-2λ⁵-pyrido[3,4-b]indol-1-yl}methoxy)sulfonic acid)

INCHI for CFc000152922 (({2-acetyl-7-hydroxy-2-methyl-1H,2H,3H,4H,9H-2λ⁵-pyrido[3,4-b]indol-1-yl}methoxy)sulfonic acid)

Structure for CFc000152922 (({2-acetyl-7-hydroxy-2-methyl-1H,2H,3H,4H,9H-2λ⁵-pyrido[3,4-b]indol-1-yl}methoxy)sulfonic acid)

3D Structure for CFc000152922 (({2-acetyl-7-hydroxy-2-methyl-1H,2H,3H,4H,9H-2λ⁵-pyrido[3,4-b]indol-1-yl}methoxy)sulfonic acid)