2-[(1-methylindol-3-yl)methyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid

C27H31N3O2 — CID 135238591

IUPAC2-[(1-methylindol-3-yl)methyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid
SMILESCC1CC(n2c(Cc3cn(C)c4ccccc34)nc3cc(C(=O)O)ccc32)CC(C)(C)C1
InChIInChI=1S/C27H31N3O2/c1-17-11-20(15-27(2,3)14-17)30-24-10-9-18(26(31)32)12-22(24)28-25(30)13-19-16-29(4)23-8-6-5-7-21(19)23/h5-10,12,16-17,20H,11,13-15H2,1-4H3,(H,31,32)
InChIKeySMVHOAGHHOKLJT-UHFFFAOYSA-N
MW429.56 g/mol
LogP6.20
Rot. Bonds4

About 2-[(1-methylindol-3-yl)methyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid

2-[(1-methylindol-3-yl)methyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid (PubChem CID 135238591) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is 2-[(1-methylindol-3-yl)methyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(1-methylindol-3-yl)methyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid
PubChem CID135238591
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name2-[(1-methylindol-3-yl)methyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid
SMILESCC1CC(n2c(Cc3cn(C)c4ccccc34)nc3cc(C(=O)O)ccc32)CC(C)(C)C1
InChIInChI=1S/C27H31N3O2/c1-17-11-20(15-27(2,3)14-17)30-24-10-9-18(26(31)32)12-22(24)28-25(30)13-19-16-29(4)23-8-6-5-7-21(19)23/h5-10,12,16-17,20H,11,13-15H2,1-4H3,(H,31,32)
InChIKeySMVHOAGHHOKLJT-UHFFFAOYSA-N
XLogP6.20
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylindol-3-yl)methyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[(1-methylindol-3-yl)methyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid (CID 135238591) is 2-[(1-methylindol-3-yl)methyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[(1-methylindol-3-yl)methyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[(1-methylindol-3-yl)methyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid is CC1CC(n2c(Cc3cn(C)c4ccccc34)nc3cc(C(=O)O)ccc32)CC(C)(C)C1.
What is the InChIKey of 2-[(1-methylindol-3-yl)methyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid?
The InChIKey is SMVHOAGHHOKLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-17-11-20(15-27(2,3)14-17)30-24-10-9-18(26(31)32)12-22(24)28-25(30)13-19-16-29(4)23-8-6-5-7-21(19)23/h5-10,12,16-17,20H,11,13-15H2,1-4H3,(H,31,32).
What are the key properties of 2-[(1-methylindol-3-yl)methyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid?
2-[(1-methylindol-3-yl)methyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid has a molecular weight of 429.56 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylindol-3-yl)methyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 135238591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).