3-[4-(6-cyano-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridin-1-yl)phenyl]-2-hydroxybenzoic acid

C21H13N3O5 — CID 67052849

IUPAC3-[4-(6-cyano-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridin-1-yl)phenyl]-2-hydroxybenzoic acid
SMILESN#Cc1c(O)c2c(ccn2-c2ccc(-c3cccc(C(=O)O)c3O)cc2)[nH]c1=O
InChIInChI=1S/C21H13N3O5/c22-10-15-19(26)17-16(23-20(15)27)8-9-24(17)12-6-4-11(5-7-12)13-2-1-3-14(18(13)25)21(28)29/h1-9,25H,(H,28,29)(H2,23,26,27)
InChIKeyJRSMIESAPKBOPF-UHFFFAOYSA-N
MW387.35 g/mol
LogP2.97
Rot. Bonds3

About 3-[4-(6-cyano-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridin-1-yl)phenyl]-2-hydroxybenzoic acid

3-[4-(6-cyano-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridin-1-yl)phenyl]-2-hydroxybenzoic acid (PubChem CID 67052849) has the molecular formula C21H13N3O5 and a molecular weight of 387.35 g/mol. Its IUPAC name is 3-[4-(6-cyano-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridin-1-yl)phenyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[4-(6-cyano-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridin-1-yl)phenyl]-2-hydroxybenzoic acid
PubChem CID67052849
Molecular FormulaC21H13N3O5
Molecular Weight387.35 g/mol
Exact Mass387.09
IUPAC Name3-[4-(6-cyano-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridin-1-yl)phenyl]-2-hydroxybenzoic acid
SMILESN#Cc1c(O)c2c(ccn2-c2ccc(-c3cccc(C(=O)O)c3O)cc2)[nH]c1=O
InChIInChI=1S/C21H13N3O5/c22-10-15-19(26)17-16(23-20(15)27)8-9-24(17)12-6-4-11(5-7-12)13-2-1-3-14(18(13)25)21(28)29/h1-9,25H,(H,28,29)(H2,23,26,27)
InChIKeyJRSMIESAPKBOPF-UHFFFAOYSA-N
XLogP2.97
TPSA139.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-cyano-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridin-1-yl)phenyl]-2-hydroxybenzoic acid?
The IUPAC name of 3-[4-(6-cyano-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridin-1-yl)phenyl]-2-hydroxybenzoic acid (CID 67052849) is 3-[4-(6-cyano-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridin-1-yl)phenyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 3-[4-(6-cyano-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridin-1-yl)phenyl]-2-hydroxybenzoic acid?
The canonical SMILES for 3-[4-(6-cyano-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridin-1-yl)phenyl]-2-hydroxybenzoic acid is N#Cc1c(O)c2c(ccn2-c2ccc(-c3cccc(C(=O)O)c3O)cc2)[nH]c1=O.
What is the InChIKey of 3-[4-(6-cyano-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridin-1-yl)phenyl]-2-hydroxybenzoic acid?
The InChIKey is JRSMIESAPKBOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O5/c22-10-15-19(26)17-16(23-20(15)27)8-9-24(17)12-6-4-11(5-7-12)13-2-1-3-14(18(13)25)21(28)29/h1-9,25H,(H,28,29)(H2,23,26,27).
What are the key properties of 3-[4-(6-cyano-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridin-1-yl)phenyl]-2-hydroxybenzoic acid?
3-[4-(6-cyano-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridin-1-yl)phenyl]-2-hydroxybenzoic acid has a molecular weight of 387.35 g/mol, XLogP of 2.97, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-cyano-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridin-1-yl)phenyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 67052849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).