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

C31H27N3O3S — CID 68515839

IUPAC2-(4-methoxyphenyl)-5-methyl-1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]benzimidazole
SMILESCOc1ccc(-c2nc3cc(C)ccc3n2Cc2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)cc1
InChIInChI=1S/C31H27N3O3S/c1-21-8-15-26(16-9-21)38(35,36)34-20-24(27-6-4-5-7-29(27)34)19-33-30-17-10-22(2)18-28(30)32-31(33)23-11-13-25(37-3)14-12-23/h4-18,20H,19H2,1-3H3
InChIKeyOEODITMDQHUDJB-UHFFFAOYSA-N
MW521.64 g/mol
LogP6.57
Rot. Bonds6

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

2-(4-methoxyphenyl)-5-methyl-1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]benzimidazole (PubChem CID 68515839) has the molecular formula C31H27N3O3S and a molecular weight of 521.64 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-methyl-1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]benzimidazole.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-methyl-1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]benzimidazole
PubChem CID68515839
Molecular FormulaC31H27N3O3S
Molecular Weight521.64 g/mol
Exact Mass521.18
IUPAC Name2-(4-methoxyphenyl)-5-methyl-1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]benzimidazole
SMILESCOc1ccc(-c2nc3cc(C)ccc3n2Cc2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)cc1
InChIInChI=1S/C31H27N3O3S/c1-21-8-15-26(16-9-21)38(35,36)34-20-24(27-6-4-5-7-29(27)34)19-33-30-17-10-22(2)18-28(30)32-31(33)23-11-13-25(37-3)14-12-23/h4-18,20H,19H2,1-3H3
InChIKeyOEODITMDQHUDJB-UHFFFAOYSA-N
XLogP6.57
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.64
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(4-methoxybenzyl)-5,6-dimethyl-1H-1,3-benzimidazol-4-yl]methanesulfonamide
CID 1479154
N-[1-(4-methoxyphenyl)benzimidazol-5-yl]-4-methyl-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide
CID 24748635
2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-3-methyl-1H-imidazo[1,2-a]pyridin-4-ium bromide
CID 155524884
5-[1-(Benzenesulfonyl)-5-methoxyindol-3-yl]-1-(2,2-difluoroethyl)-4-methylimidazol-2-amine
CID 155530285
4-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-5-methyl-N-(2-phenylethyl)-1H-imidazol-2-amine
CID 155541547
4-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N-benzyl-5-methyl-1H-imidazol-2-amine
CID 155542237
2-[3-(4-Fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-methoxyphenyl)sulfonylbenzimidazole
CID 155550646
2-[1-(Benzenesulfonyl)-5-methoxyindol-3-yl]-3-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine;hydrochloride
CID 155563826
N-(2,6-dimethoxy-3-pyridinyl)-N-(2-imidazol-1-ylethyl)-9-methylcarbazole-3-sulfonamide
CID 141497359
N-(2,6-dimethoxy-3-pyridinyl)-N-(3-imidazol-1-ylpropyl)-9-methylcarbazole-3-sulfonamide
CID 141497361
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(4-methylphenyl)sulfonylindol-3-yl]imidazo[1,2-a]pyridin-3-amine
CID 155521771
N-(5-{Imidazo[1,2-A]pyridin-2-YL}-2-methylphenyl)-4-methoxybenzene-1-sulfonamide
CID 16014405

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-methyl-1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]benzimidazole?
The IUPAC name of 2-(4-methoxyphenyl)-5-methyl-1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]benzimidazole (CID 68515839) is 2-(4-methoxyphenyl)-5-methyl-1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]benzimidazole.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-methyl-1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]benzimidazole?
The canonical SMILES for 2-(4-methoxyphenyl)-5-methyl-1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]benzimidazole is COc1ccc(-c2nc3cc(C)ccc3n2Cc2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-methyl-1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]benzimidazole?
The InChIKey is OEODITMDQHUDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O3S/c1-21-8-15-26(16-9-21)38(35,36)34-20-24(27-6-4-5-7-29(27)34)19-33-30-17-10-22(2)18-28(30)32-31(33)23-11-13-25(37-3)14-12-23/h4-18,20H,19H2,1-3H3.
What are the key properties of 2-(4-methoxyphenyl)-5-methyl-1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]benzimidazole?
2-(4-methoxyphenyl)-5-methyl-1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]benzimidazole has a molecular weight of 521.64 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-methyl-1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]benzimidazole is sourced from PubChem (CID 68515839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).