2-[(1S)-1-[2-ethyl-7-methyl-5-(2-methylpropyl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-5-yl]benzoic acid

C29H31N3O2 — CID 53309128

IUPAC2-[(1S)-1-[2-ethyl-7-methyl-5-(2-methylpropyl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-5-yl]benzoic acid
SMILESCCc1nc2c(C)cc(CC(C)C)nc2n1[C@H]1CCc2cc(-c3ccccc3C(=O)O)ccc21
InChIInChI=1S/C29H31N3O2/c1-5-26-31-27-18(4)15-21(14-17(2)3)30-28(27)32(26)25-13-11-20-16-19(10-12-23(20)25)22-8-6-7-9-24(22)29(33)34/h6-10,12,15-17,25H,5,11,13-14H2,1-4H3,(H,33,34)/t25-/m0/s1
InChIKeyPSGXDVSUDNDHBN-VWLOTQADSA-N
MW453.59 g/mol
LogP6.40
Rot. Bonds6

About 2-[(1S)-1-[2-ethyl-7-methyl-5-(2-methylpropyl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-5-yl]benzoic acid

2-[(1S)-1-[2-ethyl-7-methyl-5-(2-methylpropyl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-5-yl]benzoic acid (PubChem CID 53309128) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 2-[(1S)-1-[2-ethyl-7-methyl-5-(2-methylpropyl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-5-yl]benzoic acid.

Molecular Properties

Compound Name2-[(1S)-1-[2-ethyl-7-methyl-5-(2-methylpropyl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-5-yl]benzoic acid
PubChem CID53309128
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name2-[(1S)-1-[2-ethyl-7-methyl-5-(2-methylpropyl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-5-yl]benzoic acid
SMILESCCc1nc2c(C)cc(CC(C)C)nc2n1[C@H]1CCc2cc(-c3ccccc3C(=O)O)ccc21
InChIInChI=1S/C29H31N3O2/c1-5-26-31-27-18(4)15-21(14-17(2)3)30-28(27)32(26)25-13-11-20-16-19(10-12-23(20)25)22-8-6-7-9-24(22)29(33)34/h6-10,12,15-17,25H,5,11,13-14H2,1-4H3,(H,33,34)/t25-/m0/s1
InChIKeyPSGXDVSUDNDHBN-VWLOTQADSA-N
XLogP6.40
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 65999
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2-[4-[[5-(1-Methylbenzimidazol-2-yl)-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid
CID 44373353
Pomisartan
CID 3050407
1h-Pyrrolo[2,3-b]pyridine-6-carboxylic acid,3-cyclohexyl-1-methyl-2-phenyl-
CID 514293
2-[4-(2-Butylbenzimidazol-1-yl)methylphenyl]benzoic acid
CID 4110026
3-[N-(2-carboxybenzoyl)-5-indolyl]methyl-5,7-dimethyl-2-ethyl-3H-imidazo[4,5-b]pyridine
CID 10026868
4''-(2-Butyl-6-pentylamino-benzoimidazol-1-ylmethyl)-biphenyl-2-carboxylic acid
CID 10027681
3-[N-(2-carboxybenzyl)-5-indolyl]methyl-5,7-dimethyl-2-ethyl-3H-imidazo[4,5-b]pyridine
CID 10048776
4'-[[2-n-Propyl-6-(1-methylbenzimidazol-2-yl)-benzimidazol-1-yl]methyl]biphenyl-2-carboxylic acid
CID 10051708
4''-(6-Imidazo[1,2-a]pyridin-2-yl-4-methyl-2-propyl-benzoimidazol-1-ylmethyl)-biphenyl-2-carboxylic acid
CID 10074709
4''-(2-Butyl-6-methyl-benzoimidazol-1-ylmethyl)-biphenyl-2-carboxylic acid
CID 10250278

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[2-ethyl-7-methyl-5-(2-methylpropyl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-5-yl]benzoic acid?
The IUPAC name of 2-[(1S)-1-[2-ethyl-7-methyl-5-(2-methylpropyl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-5-yl]benzoic acid (CID 53309128) is 2-[(1S)-1-[2-ethyl-7-methyl-5-(2-methylpropyl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-5-yl]benzoic acid.
What is the SMILES notation for 2-[(1S)-1-[2-ethyl-7-methyl-5-(2-methylpropyl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-5-yl]benzoic acid?
The canonical SMILES for 2-[(1S)-1-[2-ethyl-7-methyl-5-(2-methylpropyl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-5-yl]benzoic acid is CCc1nc2c(C)cc(CC(C)C)nc2n1[C@H]1CCc2cc(-c3ccccc3C(=O)O)ccc21.
What is the InChIKey of 2-[(1S)-1-[2-ethyl-7-methyl-5-(2-methylpropyl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-5-yl]benzoic acid?
The InChIKey is PSGXDVSUDNDHBN-VWLOTQADSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-5-26-31-27-18(4)15-21(14-17(2)3)30-28(27)32(26)25-13-11-20-16-19(10-12-23(20)25)22-8-6-7-9-24(22)29(33)34/h6-10,12,15-17,25H,5,11,13-14H2,1-4H3,(H,33,34)/t25-/m0/s1.
What are the key properties of 2-[(1S)-1-[2-ethyl-7-methyl-5-(2-methylpropyl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-5-yl]benzoic acid?
2-[(1S)-1-[2-ethyl-7-methyl-5-(2-methylpropyl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-5-yl]benzoic acid has a molecular weight of 453.59 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[2-ethyl-7-methyl-5-(2-methylpropyl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-5-yl]benzoic acid is sourced from PubChem (CID 53309128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).