2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-methylsulfonylphenyl)phenyl]acetic acid

C22H19N3O5S — CID 135559074

IUPAC2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-methylsulfonylphenyl)phenyl]acetic acid
SMILESCS(=O)(=O)c1cccc(-c2cc(CC(=O)O)cc(-c3cc4nc(N)ccc4[nH]3)c2O)c1
InChIInChI=1S/C22H19N3O5S/c1-31(29,30)14-4-2-3-13(10-14)15-7-12(9-21(26)27)8-16(22(15)28)18-11-19-17(24-18)5-6-20(23)25-19/h2-8,10-11,24,28H,9H2,1H3,(H2,23,25)(H,26,27)
InChIKeyIAULCLJNNQWONN-UHFFFAOYSA-N
MW437.48 g/mol
LogP3.22
Rot. Bonds5

About 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-methylsulfonylphenyl)phenyl]acetic acid

2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-methylsulfonylphenyl)phenyl]acetic acid (PubChem CID 135559074) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-methylsulfonylphenyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-methylsulfonylphenyl)phenyl]acetic acid
PubChem CID135559074
Molecular FormulaC22H19N3O5S
Molecular Weight437.48 g/mol
Exact Mass437.10
IUPAC Name2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-methylsulfonylphenyl)phenyl]acetic acid
SMILESCS(=O)(=O)c1cccc(-c2cc(CC(=O)O)cc(-c3cc4nc(N)ccc4[nH]3)c2O)c1
InChIInChI=1S/C22H19N3O5S/c1-31(29,30)14-4-2-3-13(10-14)15-7-12(9-21(26)27)8-16(22(15)28)18-11-19-17(24-18)5-6-20(23)25-19/h2-8,10-11,24,28H,9H2,1H3,(H2,23,25)(H,26,27)
InChIKeyIAULCLJNNQWONN-UHFFFAOYSA-N
XLogP3.22
TPSA146.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-methylsulfonylphenyl)phenyl]acetic acid with MolForge

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Related Compounds

[5-(5-Amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-6-hydroxy-3'-nitro-3-biphenylyl]acetic acid
CID 135431470
2-(3-{5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl}-4-hydroxy-5-(3-{[(phenylcarbamoyl)amino]methyl}phenyl)phenyl)acetic acid
CID 135490247
2-(3-{5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl}-4-hydroxy-5-(3-hydroxyphenyl)phenyl)acetic acid
CID 135559075
2-(3-{5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl}-4-hydroxy-5-phenylphenyl)acetic acid
CID 135559073
2-(3-{5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl}-5-{3-[({[2-(dimethylamino)ethyl]carbamoyl}amino)methyl]phenyl}-4-hydroxyphenyl)acetic acid
CID 135559078
2-(3-{5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl}-5-[3-(carbamoylamino)phenyl]-4-hydroxyphenyl)acetic acid
CID 135559076
2-[3-(5-carbamimidoyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]acetic acid
CID 136028107
methyl 2-[3-[3-(aminomethyl)phenyl]-5-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxyphenyl]acetate
CID 137295175
2-[3-(5-amino-3-benzyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]acetic acid
CID 135528467

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-methylsulfonylphenyl)phenyl]acetic acid?
The IUPAC name of 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-methylsulfonylphenyl)phenyl]acetic acid (CID 135559074) is 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-methylsulfonylphenyl)phenyl]acetic acid.
What is the SMILES notation for 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-methylsulfonylphenyl)phenyl]acetic acid?
The canonical SMILES for 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-methylsulfonylphenyl)phenyl]acetic acid is CS(=O)(=O)c1cccc(-c2cc(CC(=O)O)cc(-c3cc4nc(N)ccc4[nH]3)c2O)c1.
What is the InChIKey of 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-methylsulfonylphenyl)phenyl]acetic acid?
The InChIKey is IAULCLJNNQWONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5S/c1-31(29,30)14-4-2-3-13(10-14)15-7-12(9-21(26)27)8-16(22(15)28)18-11-19-17(24-18)5-6-20(23)25-19/h2-8,10-11,24,28H,9H2,1H3,(H2,23,25)(H,26,27).
What are the key properties of 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-methylsulfonylphenyl)phenyl]acetic acid?
2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-methylsulfonylphenyl)phenyl]acetic acid has a molecular weight of 437.48 g/mol, XLogP of 3.22, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-methylsulfonylphenyl)phenyl]acetic acid is sourced from PubChem (CID 135559074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).