2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indole-1-carbonyl]benzoic acid

C27H24N4O3 — CID 10026868

IUPAC2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indole-1-carbonyl]benzoic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(ccn2C(=O)c2ccccc2C(=O)O)c1
InChIInChI=1S/C27H24N4O3/c1-4-23-29-24-16(2)13-17(3)28-25(24)31(23)15-18-9-10-22-19(14-18)11-12-30(22)26(32)20-7-5-6-8-21(20)27(33)34/h5-14H,4,15H2,1-3H3,(H,33,34)
InChIKeyNWCXGMGNFHGHFQ-UHFFFAOYSA-N
MW452.51 g/mol
LogP5.00
Rot. Bonds5

About 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indole-1-carbonyl]benzoic acid

2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indole-1-carbonyl]benzoic acid (PubChem CID 10026868) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indole-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indole-1-carbonyl]benzoic acid
PubChem CID10026868
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC Name2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indole-1-carbonyl]benzoic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(ccn2C(=O)c2ccccc2C(=O)O)c1
InChIInChI=1S/C27H24N4O3/c1-4-23-29-24-16(2)13-17(3)28-25(24)31(23)15-18-9-10-22-19(14-18)11-12-30(22)26(32)20-7-5-6-8-21(20)27(33)34/h5-14H,4,15H2,1-3H3,(H,33,34)
InChIKeyNWCXGMGNFHGHFQ-UHFFFAOYSA-N
XLogP5.00
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indole-1-carbonyl]benzoic 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 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indole-1-carbonyl]benzoic acid?
The IUPAC name of 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indole-1-carbonyl]benzoic acid (CID 10026868) is 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indole-1-carbonyl]benzoic acid.
What is the SMILES notation for 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indole-1-carbonyl]benzoic acid?
The canonical SMILES for 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indole-1-carbonyl]benzoic acid is CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(ccn2C(=O)c2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indole-1-carbonyl]benzoic acid?
The InChIKey is NWCXGMGNFHGHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3/c1-4-23-29-24-16(2)13-17(3)28-25(24)31(23)15-18-9-10-22-19(14-18)11-12-30(22)26(32)20-7-5-6-8-21(20)27(33)34/h5-14H,4,15H2,1-3H3,(H,33,34).
What are the key properties of 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indole-1-carbonyl]benzoic acid?
2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indole-1-carbonyl]benzoic acid has a molecular weight of 452.51 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indole-1-carbonyl]benzoic acid is sourced from PubChem (CID 10026868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).