2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(1H-indol-3-yl)ethanone

C27H25N3O — CID 84571615

IUPAC2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(1H-indol-3-yl)ethanone
SMILESCC(C)(C)c1ccc(-c2nc3ccccc3n2CC(=O)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C27H25N3O/c1-27(2,3)19-14-12-18(13-15-19)26-29-23-10-6-7-11-24(23)30(26)17-25(31)21-16-28-22-9-5-4-8-20(21)22/h4-16,28H,17H2,1-3H3
InChIKeyUCOHPUQMRUPPPJ-UHFFFAOYSA-N
MW407.52 g/mol
LogP6.36
Rot. Bonds4

About 2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(1H-indol-3-yl)ethanone

2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(1H-indol-3-yl)ethanone (PubChem CID 84571615) has the molecular formula C27H25N3O and a molecular weight of 407.52 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(1H-indol-3-yl)ethanone
PubChem CID84571615
Molecular FormulaC27H25N3O
Molecular Weight407.52 g/mol
Exact Mass407.20
IUPAC Name2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(1H-indol-3-yl)ethanone
SMILESCC(C)(C)c1ccc(-c2nc3ccccc3n2CC(=O)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C27H25N3O/c1-27(2,3)19-14-12-18(13-15-19)26-29-23-10-6-7-11-24(23)30(26)17-25(31)21-16-28-22-9-5-4-8-20(21)22/h4-16,28H,17H2,1-3H3
InChIKeyUCOHPUQMRUPPPJ-UHFFFAOYSA-N
XLogP6.36
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.52
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(4-methylphenyl)ethanone
CID 84571531
2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(3,4-dimethylphenyl)ethanone
CID 84571634
2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]ethanol
CID 82149276
N-(4-tert-butylphenyl)-2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetamide
CID 84571294
2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 3967516
ethyl 3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propanoate
CID 84571450
2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-N-(2-methylpropyl)acetamide
CID 84571354
[2-(4-tert-butylphenyl)benzimidazol-1-yl]methyl acetate
CID 146365673
1-(1H-indol-3-yl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethanone
CID 7224515
2-(4-tert-butylphenyl)-1-pentylbenzimidazole
CID 84571437
2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-N-(4-chlorophenyl)acetamide
CID 84572790
4-[[2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetyl]amino]benzoic acid
CID 84572954

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(1H-indol-3-yl)ethanone?
The IUPAC name of 2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(1H-indol-3-yl)ethanone (CID 84571615) is 2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(1H-indol-3-yl)ethanone.
What is the SMILES notation for 2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(1H-indol-3-yl)ethanone?
The canonical SMILES for 2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(1H-indol-3-yl)ethanone is CC(C)(C)c1ccc(-c2nc3ccccc3n2CC(=O)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of 2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(1H-indol-3-yl)ethanone?
The InChIKey is UCOHPUQMRUPPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O/c1-27(2,3)19-14-12-18(13-15-19)26-29-23-10-6-7-11-24(23)30(26)17-25(31)21-16-28-22-9-5-4-8-20(21)22/h4-16,28H,17H2,1-3H3.
What are the key properties of 2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(1H-indol-3-yl)ethanone?
2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(1H-indol-3-yl)ethanone has a molecular weight of 407.52 g/mol, XLogP of 6.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(1H-indol-3-yl)ethanone is sourced from PubChem (CID 84571615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).