2-(2-fluorophenyl)-5-methyl-1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]benzimidazole

C30H24FN3O2S — CID 68518072

IUPAC2-(2-fluorophenyl)-5-methyl-1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]benzimidazole
SMILESCc1ccc(S(=O)(=O)n2cc(Cn3c(-c4ccccc4F)nc4cc(C)ccc43)c3ccccc32)cc1
InChIInChI=1S/C30H24FN3O2S/c1-20-11-14-23(15-12-20)37(35,36)34-19-22(24-7-4-6-10-28(24)34)18-33-29-16-13-21(2)17-27(29)32-30(33)25-8-3-5-9-26(25)31/h3-17,19H,18H2,1-2H3
InChIKeyTXPHVBBNBMZPFO-UHFFFAOYSA-N
MW509.61 g/mol
LogP6.70
Rot. Bonds5

About 2-(2-fluorophenyl)-5-methyl-1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]benzimidazole

2-(2-fluorophenyl)-5-methyl-1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]benzimidazole (PubChem CID 68518072) has the molecular formula C30H24FN3O2S and a molecular weight of 509.61 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-5-methyl-1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]benzimidazole.

Molecular Properties

Compound Name2-(2-fluorophenyl)-5-methyl-1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]benzimidazole
PubChem CID68518072
Molecular FormulaC30H24FN3O2S
Molecular Weight509.61 g/mol
Exact Mass509.16
IUPAC Name2-(2-fluorophenyl)-5-methyl-1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]benzimidazole
SMILESCc1ccc(S(=O)(=O)n2cc(Cn3c(-c4ccccc4F)nc4cc(C)ccc43)c3ccccc32)cc1
InChIInChI=1S/C30H24FN3O2S/c1-20-11-14-23(15-12-20)37(35,36)34-19-22(24-7-4-6-10-28(24)34)18-33-29-16-13-21(2)17-27(29)32-30(33)25-8-3-5-9-26(25)31/h3-17,19H,18H2,1-2H3
InChIKeyTXPHVBBNBMZPFO-UHFFFAOYSA-N
XLogP6.70
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[5-(4-Fluoro-phenyl)-3-methyl-3H-imidazol-4-yl]-1-(propane-2-sulfonyl)-1H-benzoimidazol-2-ylamine
CID 11281388
(R)-N-(1-(1-ethyl-6-(trifluoromethyl)-1H-benzo[d]imidazol-2-yl)ethyl)pyridine-3-sulfonamide
CID 59177057
N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]pyridine-4-sulfonamide
CID 59177084
{[6-(5,6-Dimethylbenzimidazolyl)(3-pyridyl)]sulfonyl}diethylamine
CID 8934377
6-(4-fluorophenyl)-N,N-dimethyl-3-[4-[2-(2-methylimidazo[4,5-c]pyridin-1-yl)ethyl]piperazin-1-yl]sulfonylindole-1-carboxamide
CID 10555384
6-(4-fluorophenyl)-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperazin-1-yl]sulfonylindole-1-carboxamide
CID 44385287
6-(4-fluorophenyl)-N,N-dimethyl-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperazin-1-yl]sulfonylindole-1-carboxamide
CID 44385343
4-[6-amino-5-(6-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-N,N-dimethylbenzenesulfonamide
CID 91800696
1-(Benzenesulfonyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]benzimidazole
CID 155512497
2-[3-(4-Methylphenyl)-1-phenylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylbenzimidazole
CID 155515132
1-(2,5-Dimethylphenyl)sulfonyl-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]benzimidazole
CID 155518315
2-[1-Phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole
CID 155531522

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-5-methyl-1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]benzimidazole?
The IUPAC name of 2-(2-fluorophenyl)-5-methyl-1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]benzimidazole (CID 68518072) is 2-(2-fluorophenyl)-5-methyl-1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]benzimidazole.
What is the SMILES notation for 2-(2-fluorophenyl)-5-methyl-1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]benzimidazole?
The canonical SMILES for 2-(2-fluorophenyl)-5-methyl-1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]benzimidazole is Cc1ccc(S(=O)(=O)n2cc(Cn3c(-c4ccccc4F)nc4cc(C)ccc43)c3ccccc32)cc1.
What is the InChIKey of 2-(2-fluorophenyl)-5-methyl-1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]benzimidazole?
The InChIKey is TXPHVBBNBMZPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FN3O2S/c1-20-11-14-23(15-12-20)37(35,36)34-19-22(24-7-4-6-10-28(24)34)18-33-29-16-13-21(2)17-27(29)32-30(33)25-8-3-5-9-26(25)31/h3-17,19H,18H2,1-2H3.
What are the key properties of 2-(2-fluorophenyl)-5-methyl-1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]benzimidazole?
2-(2-fluorophenyl)-5-methyl-1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]benzimidazole has a molecular weight of 509.61 g/mol, XLogP of 6.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-5-methyl-1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]benzimidazole is sourced from PubChem (CID 68518072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).