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

C33H30N4O2 — CID 127053326

IUPAC2-[5-[(2-butyl-4-methyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid
SMILESCCCCc1nc2c(C)cc(-c3ccccn3)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1
InChIInChI=1S/C33H30N4O2/c1-3-4-12-31-35-32-22(2)18-25(27-10-7-8-16-34-27)20-30(32)37(31)21-23-13-14-28-24(19-23)15-17-36(28)29-11-6-5-9-26(29)33(38)39/h5-11,13-20H,3-4,12,21H2,1-2H3,(H,38,39)
InChIKeyYYSSEVDNBIQDTO-UHFFFAOYSA-N
MW514.63 g/mol
LogP7.44
Rot. Bonds8

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

2-[5-[(2-butyl-4-methyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid (PubChem CID 127053326) has the molecular formula C33H30N4O2 and a molecular weight of 514.63 g/mol. Its IUPAC name is 2-[5-[(2-butyl-4-methyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[(2-butyl-4-methyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid
PubChem CID127053326
Molecular FormulaC33H30N4O2
Molecular Weight514.63 g/mol
Exact Mass514.24
IUPAC Name2-[5-[(2-butyl-4-methyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid
SMILESCCCCc1nc2c(C)cc(-c3ccccn3)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1
InChIInChI=1S/C33H30N4O2/c1-3-4-12-31-35-32-22(2)18-25(27-10-7-8-16-34-27)20-30(32)37(31)21-23-13-14-28-24(19-23)15-17-36(28)29-11-6-5-9-26(29)33(38)39/h5-11,13-20H,3-4,12,21H2,1-2H3,(H,38,39)
InChIKeyYYSSEVDNBIQDTO-UHFFFAOYSA-N
XLogP7.44
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-butyl-4-methyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid?
The IUPAC name of 2-[5-[(2-butyl-4-methyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid (CID 127053326) is 2-[5-[(2-butyl-4-methyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid.
What is the SMILES notation for 2-[5-[(2-butyl-4-methyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid?
The canonical SMILES for 2-[5-[(2-butyl-4-methyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid is CCCCc1nc2c(C)cc(-c3ccccn3)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[5-[(2-butyl-4-methyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid?
The InChIKey is YYSSEVDNBIQDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O2/c1-3-4-12-31-35-32-22(2)18-25(27-10-7-8-16-34-27)20-30(32)37(31)21-23-13-14-28-24(19-23)15-17-36(28)29-11-6-5-9-26(29)33(38)39/h5-11,13-20H,3-4,12,21H2,1-2H3,(H,38,39).
What are the key properties of 2-[5-[(2-butyl-4-methyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid?
2-[5-[(2-butyl-4-methyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid has a molecular weight of 514.63 g/mol, XLogP of 7.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-butyl-4-methyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid is sourced from PubChem (CID 127053326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).