1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-oxoindene-2-carboxylic acid

C27H23N3O3 — CID 11975311

IUPAC1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-oxoindene-2-carboxylic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(C2=C(C(=O)O)C(=O)c3ccccc32)cc1
InChIInChI=1S/C27H23N3O3/c1-4-21-29-24-15(2)13-16(3)28-26(24)30(21)14-17-9-11-18(12-10-17)22-19-7-5-6-8-20(19)25(31)23(22)27(32)33/h5-13H,4,14H2,1-3H3,(H,32,33)
InChIKeyKPIIGJRYOLMSAK-UHFFFAOYSA-N
MW437.50 g/mol
LogP4.74
Rot. Bonds5

About 1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-oxoindene-2-carboxylic acid

1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-oxoindene-2-carboxylic acid (PubChem CID 11975311) has the molecular formula C27H23N3O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is 1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-oxoindene-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-oxoindene-2-carboxylic acid
PubChem CID11975311
Molecular FormulaC27H23N3O3
Molecular Weight437.50 g/mol
Exact Mass437.17
IUPAC Name1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-oxoindene-2-carboxylic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(C2=C(C(=O)O)C(=O)c3ccccc32)cc1
InChIInChI=1S/C27H23N3O3/c1-4-21-29-24-15(2)13-16(3)28-26(24)30(21)14-17-9-11-18(12-10-17)22-19-7-5-6-8-20(19)25(31)23(22)27(32)33/h5-13H,4,14H2,1-3H3,(H,32,33)
InChIKeyKPIIGJRYOLMSAK-UHFFFAOYSA-N
XLogP4.74
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-methylideneindene-2-carboxylic acid
CID 11975313
3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-benzothiophene-2-carboxylic acid
CID 139640862
3-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine
CID 21470210
N-[2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]sulfonylbutanamide
CID 10028545
2-bromo-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid
CID 10624963
4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-phenylaniline
CID 23156166
2-(2-carboxyphenyl)-6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]quinoline-4-carboxylic acid
CID 22370563
3-[2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 135955631
2-[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]benzoic acid
CID 139633235
sodium;2-[6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]quinolin-2-yl]benzoic acid;hydride
CID 173217045
3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-N-methylsulfonyl-3-phenylpropanamide
CID 10505227
2-(dimethylamino)-4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid
CID 11442998

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-oxoindene-2-carboxylic acid?
The IUPAC name of 1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-oxoindene-2-carboxylic acid (CID 11975311) is 1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-oxoindene-2-carboxylic acid.
What is the SMILES notation for 1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-oxoindene-2-carboxylic acid?
The canonical SMILES for 1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-oxoindene-2-carboxylic acid is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(C2=C(C(=O)O)C(=O)c3ccccc32)cc1.
What is the InChIKey of 1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-oxoindene-2-carboxylic acid?
The InChIKey is KPIIGJRYOLMSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O3/c1-4-21-29-24-15(2)13-16(3)28-26(24)30(21)14-17-9-11-18(12-10-17)22-19-7-5-6-8-20(19)25(31)23(22)27(32)33/h5-13H,4,14H2,1-3H3,(H,32,33).
What are the key properties of 1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-oxoindene-2-carboxylic acid?
1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-oxoindene-2-carboxylic acid has a molecular weight of 437.50 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-oxoindene-2-carboxylic acid is sourced from PubChem (CID 11975311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).