2-chloro-1-[4-(2-chloro-4-methoxyphenyl)phenyl]-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile

C21H13Cl2N3O3 — CID 54727519

IUPAC2-chloro-1-[4-(2-chloro-4-methoxyphenyl)phenyl]-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile
SMILESCOc1ccc(-c2ccc(-n3c(Cl)cc4[nH]c(=O)c(C#N)c(O)c43)cc2)c(Cl)c1
InChIInChI=1S/C21H13Cl2N3O3/c1-29-13-6-7-14(16(22)8-13)11-2-4-12(5-3-11)26-18(23)9-17-19(26)20(27)15(10-24)21(28)25-17/h2-9H,1H3,(H2,25,27,28)
InChIKeyQPCSPECTFDRENH-UHFFFAOYSA-N
MW426.26 g/mol
LogP4.88
Rot. Bonds3

About 2-chloro-1-[4-(2-chloro-4-methoxyphenyl)phenyl]-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile

2-chloro-1-[4-(2-chloro-4-methoxyphenyl)phenyl]-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile (PubChem CID 54727519) has the molecular formula C21H13Cl2N3O3 and a molecular weight of 426.26 g/mol. Its IUPAC name is 2-chloro-1-[4-(2-chloro-4-methoxyphenyl)phenyl]-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name2-chloro-1-[4-(2-chloro-4-methoxyphenyl)phenyl]-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile
PubChem CID54727519
Molecular FormulaC21H13Cl2N3O3
Molecular Weight426.26 g/mol
Exact Mass425.03
IUPAC Name2-chloro-1-[4-(2-chloro-4-methoxyphenyl)phenyl]-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile
SMILESCOc1ccc(-c2ccc(-n3c(Cl)cc4[nH]c(=O)c(C#N)c(O)c43)cc2)c(Cl)c1
InChIInChI=1S/C21H13Cl2N3O3/c1-29-13-6-7-14(16(22)8-13)11-2-4-12(5-3-11)26-18(23)9-17-19(26)20(27)15(10-24)21(28)25-17/h2-9H,1H3,(H2,25,27,28)
InChIKeyQPCSPECTFDRENH-UHFFFAOYSA-N
XLogP4.88
TPSA91.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.26
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-acetylphenyl)-2-chloro-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile
CID 54727480
7-hydroxy-1-(4-methoxyphenyl)-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile
CID 67052860
6-(3,4-dichlorophenyl)-4-(4-methoxyphenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 1475472
6-chloro-4-hydroxy-7-methoxy-2-oxo-1H-quinoline-3-carbonitrile
CID 134987165
6-(3,4-dichlorophenyl)-4-(2,4-dimethoxyphenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 19657202
6-chloro-3-(2-hydroxyethyl)-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 54576934
2-[6-chloro-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidin-3-yl]-3-methylbutanoic acid
CID 54578909
4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 2825970
6-(4-aminophenyl)-4-(4-methoxyphenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 19656714
4-(6-methoxynaphthalen-2-yl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585110
6-(4-methoxyphenyl)-4,5-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
CID 82120081
3-chloro-1-(4-methoxyphenyl)pyrrole-2,5-diol
CID 54573091

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(2-chloro-4-methoxyphenyl)phenyl]-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile?
The IUPAC name of 2-chloro-1-[4-(2-chloro-4-methoxyphenyl)phenyl]-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile (CID 54727519) is 2-chloro-1-[4-(2-chloro-4-methoxyphenyl)phenyl]-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile.
What is the SMILES notation for 2-chloro-1-[4-(2-chloro-4-methoxyphenyl)phenyl]-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile?
The canonical SMILES for 2-chloro-1-[4-(2-chloro-4-methoxyphenyl)phenyl]-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile is COc1ccc(-c2ccc(-n3c(Cl)cc4[nH]c(=O)c(C#N)c(O)c43)cc2)c(Cl)c1.
What is the InChIKey of 2-chloro-1-[4-(2-chloro-4-methoxyphenyl)phenyl]-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile?
The InChIKey is QPCSPECTFDRENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2N3O3/c1-29-13-6-7-14(16(22)8-13)11-2-4-12(5-3-11)26-18(23)9-17-19(26)20(27)15(10-24)21(28)25-17/h2-9H,1H3,(H2,25,27,28).
What are the key properties of 2-chloro-1-[4-(2-chloro-4-methoxyphenyl)phenyl]-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile?
2-chloro-1-[4-(2-chloro-4-methoxyphenyl)phenyl]-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile has a molecular weight of 426.26 g/mol, XLogP of 4.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(2-chloro-4-methoxyphenyl)phenyl]-7-hydroxy-5-oxo-4H-pyrrolo[3,2-b]pyridine-6-carbonitrile is sourced from PubChem (CID 54727519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).