2-[6-methyl-1-[2-[(2-propylbenzimidazol-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid

C27H26N4O2 — CID 118715180

IUPAC2-[6-methyl-1-[2-[(2-propylbenzimidazol-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCCCc1nc2ccccc2n1Cc1ccccc1-n1cc(CC(=O)O)c2ccc(C)nc21
InChIInChI=1S/C27H26N4O2/c1-3-8-25-29-22-10-5-7-12-24(22)30(25)16-19-9-4-6-11-23(19)31-17-20(15-26(32)33)21-14-13-18(2)28-27(21)31/h4-7,9-14,17H,3,8,15-16H2,1-2H3,(H,32,33)
InChIKeyAGSLQKASGQXKNJ-UHFFFAOYSA-N
MW438.53 g/mol
LogP5.31
Rot. Bonds7

About 2-[6-methyl-1-[2-[(2-propylbenzimidazol-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid

2-[6-methyl-1-[2-[(2-propylbenzimidazol-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 118715180) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-[6-methyl-1-[2-[(2-propylbenzimidazol-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-methyl-1-[2-[(2-propylbenzimidazol-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID118715180
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name2-[6-methyl-1-[2-[(2-propylbenzimidazol-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCCCc1nc2ccccc2n1Cc1ccccc1-n1cc(CC(=O)O)c2ccc(C)nc21
InChIInChI=1S/C27H26N4O2/c1-3-8-25-29-22-10-5-7-12-24(22)30(25)16-19-9-4-6-11-23(19)31-17-20(15-26(32)33)21-14-13-18(2)28-27(21)31/h4-7,9-14,17H,3,8,15-16H2,1-2H3,(H,32,33)
InChIKeyAGSLQKASGQXKNJ-UHFFFAOYSA-N
XLogP5.31
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Miroprofen
CID 68752
2-[4-[[5-(1-Methylbenzimidazol-2-yl)-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid
CID 44373353
2-[1-[2-[(3,5-Dimethyl-1,2,4-triazol-4-yl)methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 71225655
4-(5-Pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoic acid
CID 146315981
2-[5-[(2-Ethyl-4-methyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid
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[4-(2-ethyl-3H-imidazo[4,5-b]pyridin-3-yl)phenyl]acetic acid
CID 20887718
3-(6-Amino-pyridin-3-yl)-2-(1-benzyl-1H-imidazol-4-yl)-propionic acid
CID 9966944
{Allyl-[4-(2-ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-amino}-phenyl-acetic acid
CID 10004112
3-[N-(2-carboxybenzoyl)-5-indolyl]methyl-5,7-dimethyl-2-ethyl-3H-imidazo[4,5-b]pyridine
CID 10026868
3-[N-(2-carboxybenzyl)-5-indolyl]methyl-5,7-dimethyl-2-ethyl-3H-imidazo[4,5-b]pyridine
CID 10048776
4''-(6-Imidazo[1,2-a]pyridin-2-yl-4-methyl-2-propyl-benzoimidazol-1-ylmethyl)-biphenyl-2-carboxylic acid
CID 10074709
2-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxo-3H-indol-3-yl]acetic acid
CID 10271773

Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-1-[2-[(2-propylbenzimidazol-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[6-methyl-1-[2-[(2-propylbenzimidazol-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 118715180) is 2-[6-methyl-1-[2-[(2-propylbenzimidazol-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[6-methyl-1-[2-[(2-propylbenzimidazol-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[6-methyl-1-[2-[(2-propylbenzimidazol-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid is CCCc1nc2ccccc2n1Cc1ccccc1-n1cc(CC(=O)O)c2ccc(C)nc21.
What is the InChIKey of 2-[6-methyl-1-[2-[(2-propylbenzimidazol-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is AGSLQKASGQXKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-3-8-25-29-22-10-5-7-12-24(22)30(25)16-19-9-4-6-11-23(19)31-17-20(15-26(32)33)21-14-13-18(2)28-27(21)31/h4-7,9-14,17H,3,8,15-16H2,1-2H3,(H,32,33).
What are the key properties of 2-[6-methyl-1-[2-[(2-propylbenzimidazol-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[6-methyl-1-[2-[(2-propylbenzimidazol-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 438.53 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-1-[2-[(2-propylbenzimidazol-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 118715180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).