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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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).