2-[4-[[6-(benzylcarbamoyl)-2-butyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid

C36H34N4O3 — CID 155515802

IUPAC2-[4-[[6-(benzylcarbamoyl)-2-butyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
SMILESCCCCc1nc2c(C)cc(C(=O)NCc3ccccc3)cc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O
InChIInChI=1S/C36H34N4O3/c1-3-4-17-33-38-34-24(2)20-27(35(41)37-22-25-11-6-5-7-12-25)21-32(34)40(33)23-26-13-10-16-30-28(26)18-19-39(30)31-15-9-8-14-29(31)36(42)43/h5-16,18-21H,3-4,17,22-23H2,1-2H3,(H,37,41)(H,42,43)
InChIKeyJDCUGTGTYSDJFY-UHFFFAOYSA-N
MW570.69 g/mol
LogP7.31
Rot. Bonds10

About 2-[4-[[6-(benzylcarbamoyl)-2-butyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid

2-[4-[[6-(benzylcarbamoyl)-2-butyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (PubChem CID 155515802) has the molecular formula C36H34N4O3 and a molecular weight of 570.69 g/mol. Its IUPAC name is 2-[4-[[6-(benzylcarbamoyl)-2-butyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[6-(benzylcarbamoyl)-2-butyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
PubChem CID155515802
Molecular FormulaC36H34N4O3
Molecular Weight570.69 g/mol
Exact Mass570.26
IUPAC Name2-[4-[[6-(benzylcarbamoyl)-2-butyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
SMILESCCCCc1nc2c(C)cc(C(=O)NCc3ccccc3)cc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O
InChIInChI=1S/C36H34N4O3/c1-3-4-17-33-38-34-24(2)20-27(35(41)37-22-25-11-6-5-7-12-25)21-32(34)40(33)23-26-13-10-16-30-28(26)18-19-39(30)31-15-9-8-14-29(31)36(42)43/h5-16,18-21H,3-4,17,22-23H2,1-2H3,(H,37,41)(H,42,43)
InChIKeyJDCUGTGTYSDJFY-UHFFFAOYSA-N
XLogP7.31
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-(benzylcarbamoyl)-2-butyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The IUPAC name of 2-[4-[[6-(benzylcarbamoyl)-2-butyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (CID 155515802) is 2-[4-[[6-(benzylcarbamoyl)-2-butyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.
What is the SMILES notation for 2-[4-[[6-(benzylcarbamoyl)-2-butyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The canonical SMILES for 2-[4-[[6-(benzylcarbamoyl)-2-butyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is CCCCc1nc2c(C)cc(C(=O)NCc3ccccc3)cc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O.
What is the InChIKey of 2-[4-[[6-(benzylcarbamoyl)-2-butyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The InChIKey is JDCUGTGTYSDJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O3/c1-3-4-17-33-38-34-24(2)20-27(35(41)37-22-25-11-6-5-7-12-25)21-32(34)40(33)23-26-13-10-16-30-28(26)18-19-39(30)31-15-9-8-14-29(31)36(42)43/h5-16,18-21H,3-4,17,22-23H2,1-2H3,(H,37,41)(H,42,43).
What are the key properties of 2-[4-[[6-(benzylcarbamoyl)-2-butyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
2-[4-[[6-(benzylcarbamoyl)-2-butyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid has a molecular weight of 570.69 g/mol, XLogP of 7.31, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-(benzylcarbamoyl)-2-butyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is sourced from PubChem (CID 155515802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).