2-[5-[(2-ethyl-4-methyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid

C31H26N4O2 — CID 127053346

IUPAC2-[5-[(2-ethyl-4-methyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid
SMILESCCc1nc2c(C)cc(-c3ccccn3)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1
InChIInChI=1S/C31H26N4O2/c1-3-29-33-30-20(2)16-23(25-9-6-7-14-32-25)18-28(30)35(29)19-21-11-12-26-22(17-21)13-15-34(26)27-10-5-4-8-24(27)31(36)37/h4-18H,3,19H2,1-2H3,(H,36,37)
InChIKeyQIUALWFJLIHJCZ-UHFFFAOYSA-N
MW486.58 g/mol
LogP6.66
Rot. Bonds6

About 2-[5-[(2-ethyl-4-methyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid

2-[5-[(2-ethyl-4-methyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid (PubChem CID 127053346) has the molecular formula C31H26N4O2 and a molecular weight of 486.58 g/mol. Its IUPAC name is 2-[5-[(2-ethyl-4-methyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[(2-ethyl-4-methyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid
PubChem CID127053346
Molecular FormulaC31H26N4O2
Molecular Weight486.58 g/mol
Exact Mass486.21
IUPAC Name2-[5-[(2-ethyl-4-methyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid
SMILESCCc1nc2c(C)cc(-c3ccccn3)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1
InChIInChI=1S/C31H26N4O2/c1-3-29-33-30-20(2)16-23(25-9-6-7-14-32-25)18-28(30)35(29)19-21-11-12-26-22(17-21)13-15-34(26)27-10-5-4-8-24(27)31(36)37/h4-18H,3,19H2,1-2H3,(H,36,37)
InChIKeyQIUALWFJLIHJCZ-UHFFFAOYSA-N
XLogP6.66
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.58
LogP ≤ 56.66
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-4-methyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid?
The IUPAC name of 2-[5-[(2-ethyl-4-methyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid (CID 127053346) is 2-[5-[(2-ethyl-4-methyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid.
What is the SMILES notation for 2-[5-[(2-ethyl-4-methyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid?
The canonical SMILES for 2-[5-[(2-ethyl-4-methyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid is CCc1nc2c(C)cc(-c3ccccn3)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[5-[(2-ethyl-4-methyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid?
The InChIKey is QIUALWFJLIHJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O2/c1-3-29-33-30-20(2)16-23(25-9-6-7-14-32-25)18-28(30)35(29)19-21-11-12-26-22(17-21)13-15-34(26)27-10-5-4-8-24(27)31(36)37/h4-18H,3,19H2,1-2H3,(H,36,37).
What are the key properties of 2-[5-[(2-ethyl-4-methyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid?
2-[5-[(2-ethyl-4-methyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid has a molecular weight of 486.58 g/mol, XLogP of 6.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-ethyl-4-methyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid is sourced from PubChem (CID 127053346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).