2-[2-(1H-indol-6-yl)benzimidazol-1-yl]-4-methylpentanoic acid

C21H21N3O2 — CID 142760442

IUPAC2-[2-(1H-indol-6-yl)benzimidazol-1-yl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)n1c(-c2ccc3cc[nH]c3c2)nc2ccccc21
InChIInChI=1S/C21H21N3O2/c1-13(2)11-19(21(25)26)24-18-6-4-3-5-16(18)23-20(24)15-8-7-14-9-10-22-17(14)12-15/h3-10,12-13,19,22H,11H2,1-2H3,(H,25,26)
InChIKeyFFSGRUFVFWFEAH-UHFFFAOYSA-N
MW347.42 g/mol
LogP4.86
Rot. Bonds5

About 2-[2-(1H-indol-6-yl)benzimidazol-1-yl]-4-methylpentanoic acid

2-[2-(1H-indol-6-yl)benzimidazol-1-yl]-4-methylpentanoic acid (PubChem CID 142760442) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-[2-(1H-indol-6-yl)benzimidazol-1-yl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[2-(1H-indol-6-yl)benzimidazol-1-yl]-4-methylpentanoic acid
PubChem CID142760442
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name2-[2-(1H-indol-6-yl)benzimidazol-1-yl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)n1c(-c2ccc3cc[nH]c3c2)nc2ccccc21
InChIInChI=1S/C21H21N3O2/c1-13(2)11-19(21(25)26)24-18-6-4-3-5-16(18)23-20(24)15-8-7-14-9-10-22-17(14)12-15/h3-10,12-13,19,22H,11H2,1-2H3,(H,25,26)
InChIKeyFFSGRUFVFWFEAH-UHFFFAOYSA-N
XLogP4.86
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-chlorophenyl)benzimidazol-1-yl]-4-methylpentanoic acid
CID 142760440
2-[2-(4-methylphenyl)benzimidazol-1-yl]butanoic acid
CID 82144650
2-[2-(3-hydroxyphenyl)benzimidazol-1-yl]butanoic acid
CID 82162057
(1-carbamoylcyclohexyl) (2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-4-methylpentanoate
CID 175290066
N-[(1R)-1-(1-methylbenzimidazol-2-yl)ethyl]-1H-indole-6-carboxamide
CID 124577149
(1-carbamoylcyclohexyl) 2-[2-(4-acetylphenyl)benzimidazol-1-yl]-4-methylpentanoate
CID 90785787
4-(1-propan-2-ylbenzimidazol-2-yl)benzoic acid
CID 4915596
2-(2-pyridin-4-ylbenzimidazol-1-yl)propanoic acid
CID 82144822
2-(4-methylphenyl)-1-(1-phenylethyl)benzimidazole
CID 18878803
2-[2-(4-hydroxyphenyl)benzimidazol-1-yl]-4-phenyl-N-propan-2-ylbutanamide
CID 135844964
2-(2-methylbenzimidazol-1-yl)propanoic acid
CID 5236849
2-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]-4-methylsulfanyl-N-propan-2-ylbutanamide
CID 101112971

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-indol-6-yl)benzimidazol-1-yl]-4-methylpentanoic acid?
The IUPAC name of 2-[2-(1H-indol-6-yl)benzimidazol-1-yl]-4-methylpentanoic acid (CID 142760442) is 2-[2-(1H-indol-6-yl)benzimidazol-1-yl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[2-(1H-indol-6-yl)benzimidazol-1-yl]-4-methylpentanoic acid?
The canonical SMILES for 2-[2-(1H-indol-6-yl)benzimidazol-1-yl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)n1c(-c2ccc3cc[nH]c3c2)nc2ccccc21.
What is the InChIKey of 2-[2-(1H-indol-6-yl)benzimidazol-1-yl]-4-methylpentanoic acid?
The InChIKey is FFSGRUFVFWFEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-13(2)11-19(21(25)26)24-18-6-4-3-5-16(18)23-20(24)15-8-7-14-9-10-22-17(14)12-15/h3-10,12-13,19,22H,11H2,1-2H3,(H,25,26).
What are the key properties of 2-[2-(1H-indol-6-yl)benzimidazol-1-yl]-4-methylpentanoic acid?
2-[2-(1H-indol-6-yl)benzimidazol-1-yl]-4-methylpentanoic acid has a molecular weight of 347.42 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-indol-6-yl)benzimidazol-1-yl]-4-methylpentanoic acid is sourced from PubChem (CID 142760442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).