3-[5-cyano-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoic acid

C28H25N5O3 — CID 66992716

IUPAC3-[5-cyano-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoic acid
SMILESCc1cc(C)c2c(Cn3c(=O)n(C(CC(=O)O)c4ccccc4)c4nc(C#N)ccc43)cn(C)c2c1
InChIInChI=1S/C28H25N5O3/c1-17-11-18(2)26-20(15-31(3)24(26)12-17)16-32-22-10-9-21(14-29)30-27(22)33(28(32)36)23(13-25(34)35)19-7-5-4-6-8-19/h4-12,15,23H,13,16H2,1-3H3,(H,34,35)
InChIKeyBWGPHCVXXZJXOR-UHFFFAOYSA-N
MW479.54 g/mol
LogP4.29
Rot. Bonds6

About 3-[5-cyano-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoic acid

3-[5-cyano-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoic acid (PubChem CID 66992716) has the molecular formula C28H25N5O3 and a molecular weight of 479.54 g/mol. Its IUPAC name is 3-[5-cyano-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[5-cyano-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoic acid
PubChem CID66992716
Molecular FormulaC28H25N5O3
Molecular Weight479.54 g/mol
Exact Mass479.20
IUPAC Name3-[5-cyano-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoic acid
SMILESCc1cc(C)c2c(Cn3c(=O)n(C(CC(=O)O)c4ccccc4)c4nc(C#N)ccc43)cn(C)c2c1
InChIInChI=1S/C28H25N5O3/c1-17-11-18(2)26-20(15-31(3)24(26)12-17)16-32-22-10-9-21(14-29)30-27(22)33(28(32)36)23(13-25(34)35)19-7-5-4-6-8-19/h4-12,15,23H,13,16H2,1-3H3,(H,34,35)
InChIKeyBWGPHCVXXZJXOR-UHFFFAOYSA-N
XLogP4.29
TPSA105.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[5-cyano-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoic 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 3-[5-cyano-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoic acid?
The IUPAC name of 3-[5-cyano-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoic acid (CID 66992716) is 3-[5-cyano-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[5-cyano-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoic acid?
The canonical SMILES for 3-[5-cyano-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoic acid is Cc1cc(C)c2c(Cn3c(=O)n(C(CC(=O)O)c4ccccc4)c4nc(C#N)ccc43)cn(C)c2c1.
What is the InChIKey of 3-[5-cyano-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoic acid?
The InChIKey is BWGPHCVXXZJXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O3/c1-17-11-18(2)26-20(15-31(3)24(26)12-17)16-32-22-10-9-21(14-29)30-27(22)33(28(32)36)23(13-25(34)35)19-7-5-4-6-8-19/h4-12,15,23H,13,16H2,1-3H3,(H,34,35).
What are the key properties of 3-[5-cyano-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoic acid?
3-[5-cyano-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoic acid has a molecular weight of 479.54 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-cyano-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 66992716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).