2-[4-[(4-methyl-2-propyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid

C32H28N4O2 — CID 127053323

IUPAC2-[4-[(4-methyl-2-propyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid
SMILESCCCc1nc2c(C)cc(-c3ccccn3)cc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O
InChIInChI=1S/C32H28N4O2/c1-3-9-30-34-31-21(2)18-23(26-12-6-7-16-33-26)19-29(31)36(30)20-22-10-8-14-27-24(22)15-17-35(27)28-13-5-4-11-25(28)32(37)38/h4-8,10-19H,3,9,20H2,1-2H3,(H,37,38)
InChIKeyJBVKAUHNBJOPMT-UHFFFAOYSA-N
MW500.60 g/mol
LogP7.05
Rot. Bonds7

About 2-[4-[(4-methyl-2-propyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid

2-[4-[(4-methyl-2-propyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid (PubChem CID 127053323) has the molecular formula C32H28N4O2 and a molecular weight of 500.60 g/mol. Its IUPAC name is 2-[4-[(4-methyl-2-propyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(4-methyl-2-propyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid
PubChem CID127053323
Molecular FormulaC32H28N4O2
Molecular Weight500.60 g/mol
Exact Mass500.22
IUPAC Name2-[4-[(4-methyl-2-propyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid
SMILESCCCc1nc2c(C)cc(-c3ccccn3)cc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O
InChIInChI=1S/C32H28N4O2/c1-3-9-30-34-31-21(2)18-23(26-12-6-7-16-33-26)19-29(31)36(30)20-22-10-8-14-27-24(22)15-17-35(27)28-13-5-4-11-25(28)32(37)38/h4-8,10-19H,3,9,20H2,1-2H3,(H,37,38)
InChIKeyJBVKAUHNBJOPMT-UHFFFAOYSA-N
XLogP7.05
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(4-methyl-2-propyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]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-[4-[(4-methyl-2-propyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid?
The IUPAC name of 2-[4-[(4-methyl-2-propyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid (CID 127053323) is 2-[4-[(4-methyl-2-propyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid.
What is the SMILES notation for 2-[4-[(4-methyl-2-propyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid?
The canonical SMILES for 2-[4-[(4-methyl-2-propyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid is CCCc1nc2c(C)cc(-c3ccccn3)cc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O.
What is the InChIKey of 2-[4-[(4-methyl-2-propyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid?
The InChIKey is JBVKAUHNBJOPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O2/c1-3-9-30-34-31-21(2)18-23(26-12-6-7-16-33-26)19-29(31)36(30)20-22-10-8-14-27-24(22)15-17-35(27)28-13-5-4-11-25(28)32(37)38/h4-8,10-19H,3,9,20H2,1-2H3,(H,37,38).
What are the key properties of 2-[4-[(4-methyl-2-propyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid?
2-[4-[(4-methyl-2-propyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid has a molecular weight of 500.60 g/mol, XLogP of 7.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methyl-2-propyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid is sourced from PubChem (CID 127053323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).