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

C27H26N4O3 — CID 10411653

IUPAC2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,3-dihydroindole-1-carbonyl]benzoic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCN2C(=O)c1ccccc1C(=O)O
InChIInChI=1S/C27H26N4O3/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/h5-10,13-14H,4,11-12,15H2,1-3H3,(H,33,34)
InChIKeyJBNQQECDSYYAAT-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.56
Rot. Bonds5

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

2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,3-dihydroindole-1-carbonyl]benzoic acid (PubChem CID 10411653) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,3-dihydroindole-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,3-dihydroindole-1-carbonyl]benzoic acid
PubChem CID10411653
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,3-dihydroindole-1-carbonyl]benzoic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCN2C(=O)c1ccccc1C(=O)O
InChIInChI=1S/C27H26N4O3/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/h5-10,13-14H,4,11-12,15H2,1-3H3,(H,33,34)
InChIKeyJBNQQECDSYYAAT-UHFFFAOYSA-N
XLogP4.56
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,3-dihydroindole-1-carbonyl]benzoic acid?
The IUPAC name of 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,3-dihydroindole-1-carbonyl]benzoic acid (CID 10411653) is 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,3-dihydroindole-1-carbonyl]benzoic acid.
What is the SMILES notation for 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,3-dihydroindole-1-carbonyl]benzoic acid?
The canonical SMILES for 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,3-dihydroindole-1-carbonyl]benzoic acid is CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCN2C(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,3-dihydroindole-1-carbonyl]benzoic acid?
The InChIKey is JBNQQECDSYYAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/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/h5-10,13-14H,4,11-12,15H2,1-3H3,(H,33,34).
What are the key properties of 2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,3-dihydroindole-1-carbonyl]benzoic acid?
2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2,3-dihydroindole-1-carbonyl]benzoic acid has a molecular weight of 454.53 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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]-2,3-dihydroindole-1-carbonyl]benzoic acid is sourced from PubChem (CID 10411653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).