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

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

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Related Compounds

7-hydroxy-1-[4-(5-methylthiophen-2-yl)phenyl]-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile
CID 54727542
7-hydroxy-1-(4-methoxyphenyl)-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile
CID 67052860
1-[4-(6-fluoro-3-pyridinyl)phenyl]-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile
CID 67052929
2-hydroxy-3-phenylbenzoic acid;hydrate
CID 141168272
4-hydroxy-5-[4-(2-hydroxyphenyl)phenyl]-2-oxo-1H-quinoline-3-carbonitrile
CID 54746301
1-(4-bromophenyl)-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carboxylic acid
CID 123621243
5-[4-(4-chloro-2-hydroxyphenyl)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 54578454
4-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl]-2-chlorobenzoic acid
CID 169394294
2-hydroxy-3-(2-phenylphenyl)benzoic acid
CID 67822406
2-chloro-1-[4-(2-chloro-4-methoxyphenyl)phenyl]-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile
CID 54727519
2-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]benzoic acid
CID 134433718
2-amino-4-[2-(4-hydroxyphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393911

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).