(3R)-3-(4-chlorophenyl)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]propanoic acid

C27H22ClN5O3 — CID 46178265

IUPAC(3R)-3-(4-chlorophenyl)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]propanoic acid
SMILESCc1cccc2c1c(Cn1c(=O)n([C@H](CC(=O)O)c3ccc(Cl)cc3)c3nc(C#N)ccc31)cn2C
InChIInChI=1S/C27H22ClN5O3/c1-16-4-3-5-21-25(16)18(14-31(21)2)15-32-22-11-10-20(13-29)30-26(22)33(27(32)36)23(12-24(34)35)17-6-8-19(28)9-7-17/h3-11,14,23H,12,15H2,1-2H3,(H,34,35)/t23-/m1/s1
InChIKeyJFBOFOSORXLASL-HSZRJFAPSA-N
MW499.96 g/mol
LogP4.64
Rot. Bonds6

About (3R)-3-(4-chlorophenyl)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]propanoic acid

(3R)-3-(4-chlorophenyl)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]propanoic acid (PubChem CID 46178265) has the molecular formula C27H22ClN5O3 and a molecular weight of 499.96 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]propanoic acid.

Molecular Properties

Compound Name(3R)-3-(4-chlorophenyl)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]propanoic acid
PubChem CID46178265
Molecular FormulaC27H22ClN5O3
Molecular Weight499.96 g/mol
Exact Mass499.14
IUPAC Name(3R)-3-(4-chlorophenyl)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]propanoic acid
SMILESCc1cccc2c1c(Cn1c(=O)n([C@H](CC(=O)O)c3ccc(Cl)cc3)c3nc(C#N)ccc31)cn2C
InChIInChI=1S/C27H22ClN5O3/c1-16-4-3-5-21-25(16)18(14-31(21)2)15-32-22-11-10-20(13-29)30-26(22)33(27(32)36)23(12-24(34)35)17-6-8-19(28)9-7-17/h3-11,14,23H,12,15H2,1-2H3,(H,34,35)/t23-/m1/s1
InChIKeyJFBOFOSORXLASL-HSZRJFAPSA-N
XLogP4.64
TPSA105.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.96
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-3-(4-chlorophenyl)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]propanoic acid?
The IUPAC name of (3R)-3-(4-chlorophenyl)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]propanoic acid (CID 46178265) is (3R)-3-(4-chlorophenyl)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]propanoic acid.
What is the SMILES notation for (3R)-3-(4-chlorophenyl)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]propanoic acid?
The canonical SMILES for (3R)-3-(4-chlorophenyl)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]propanoic acid is Cc1cccc2c1c(Cn1c(=O)n([C@H](CC(=O)O)c3ccc(Cl)cc3)c3nc(C#N)ccc31)cn2C.
What is the InChIKey of (3R)-3-(4-chlorophenyl)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]propanoic acid?
The InChIKey is JFBOFOSORXLASL-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H22ClN5O3/c1-16-4-3-5-21-25(16)18(14-31(21)2)15-32-22-11-10-20(13-29)30-26(22)33(27(32)36)23(12-24(34)35)17-6-8-19(28)9-7-17/h3-11,14,23H,12,15H2,1-2H3,(H,34,35)/t23-/m1/s1.
What are the key properties of (3R)-3-(4-chlorophenyl)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]propanoic acid?
(3R)-3-(4-chlorophenyl)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]propanoic acid has a molecular weight of 499.96 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-chlorophenyl)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]propanoic acid is sourced from PubChem (CID 46178265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).