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

C32H28N4O2 — CID 127053325

IUPAC2-[5-[(4-methyl-2-propyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid
SMILESCCCc1nc2c(C)cc(-c3ccccn3)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1
InChIInChI=1S/C32H28N4O2/c1-3-8-30-34-31-21(2)17-24(26-10-6-7-15-33-26)19-29(31)36(30)20-22-12-13-27-23(18-22)14-16-35(27)28-11-5-4-9-25(28)32(37)38/h4-7,9-19H,3,8,20H2,1-2H3,(H,37,38)
InChIKeySHCMKGNQEBRGEU-UHFFFAOYSA-N
MW500.60 g/mol
LogP7.05
Rot. Bonds7

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

2-[5-[(4-methyl-2-propyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid (PubChem CID 127053325) has the molecular formula C32H28N4O2 and a molecular weight of 500.60 g/mol. Its IUPAC name is 2-[5-[(4-methyl-2-propyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[(4-methyl-2-propyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid
PubChem CID127053325
Molecular FormulaC32H28N4O2
Molecular Weight500.60 g/mol
Exact Mass500.22
IUPAC Name2-[5-[(4-methyl-2-propyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid
SMILESCCCc1nc2c(C)cc(-c3ccccn3)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1
InChIInChI=1S/C32H28N4O2/c1-3-8-30-34-31-21(2)17-24(26-10-6-7-15-33-26)19-29(31)36(30)20-22-12-13-27-23(18-22)14-16-35(27)28-11-5-4-9-25(28)32(37)38/h4-7,9-19H,3,8,20H2,1-2H3,(H,37,38)
InChIKeySHCMKGNQEBRGEU-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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-methyl-2-propyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid?
The IUPAC name of 2-[5-[(4-methyl-2-propyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid (CID 127053325) is 2-[5-[(4-methyl-2-propyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid.
What is the SMILES notation for 2-[5-[(4-methyl-2-propyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid?
The canonical SMILES for 2-[5-[(4-methyl-2-propyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid is CCCc1nc2c(C)cc(-c3ccccn3)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[5-[(4-methyl-2-propyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid?
The InChIKey is SHCMKGNQEBRGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O2/c1-3-8-30-34-31-21(2)17-24(26-10-6-7-15-33-26)19-29(31)36(30)20-22-12-13-27-23(18-22)14-16-35(27)28-11-5-4-9-25(28)32(37)38/h4-7,9-19H,3,8,20H2,1-2H3,(H,37,38).
What are the key properties of 2-[5-[(4-methyl-2-propyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid?
2-[5-[(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-[5-[(4-methyl-2-propyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid is sourced from PubChem (CID 127053325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).