1-[2-butyl-5-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-2-phenylbenzimidazole

C33H31N3O2S — CID 71483269

IUPAC1-[2-butyl-5-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-2-phenylbenzimidazole
SMILESCCCCc1cc2c(-n3c(-c4ccccc4)nc4ccccc43)c(C)ccc2n1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H31N3O2S/c1-4-5-13-26-22-28-30(36(26)39(37,38)27-19-16-23(2)17-20-27)21-18-24(3)32(28)35-31-15-10-9-14-29(31)34-33(35)25-11-7-6-8-12-25/h6-12,14-22H,4-5,13H2,1-3H3
InChIKeyKTXKBLNWVPXFDE-UHFFFAOYSA-N
MW533.70 g/mol
LogP7.84
Rot. Bonds7

About 1-[2-butyl-5-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-2-phenylbenzimidazole

1-[2-butyl-5-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-2-phenylbenzimidazole (PubChem CID 71483269) has the molecular formula C33H31N3O2S and a molecular weight of 533.70 g/mol. Its IUPAC name is 1-[2-butyl-5-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-2-phenylbenzimidazole.

Molecular Properties

Compound Name1-[2-butyl-5-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-2-phenylbenzimidazole
PubChem CID71483269
Molecular FormulaC33H31N3O2S
Molecular Weight533.70 g/mol
Exact Mass533.21
IUPAC Name1-[2-butyl-5-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-2-phenylbenzimidazole
SMILESCCCCc1cc2c(-n3c(-c4ccccc4)nc4ccccc43)c(C)ccc2n1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H31N3O2S/c1-4-5-13-26-22-28-30(36(26)39(37,38)27-19-16-23(2)17-20-27)21-18-24(3)32(28)35-31-15-10-9-14-29(31)34-33(35)25-11-7-6-8-12-25/h6-12,14-22H,4-5,13H2,1-3H3
InChIKeyKTXKBLNWVPXFDE-UHFFFAOYSA-N
XLogP7.84
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.70
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-butyl-5-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-2-phenylbenzimidazole?
The IUPAC name of 1-[2-butyl-5-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-2-phenylbenzimidazole (CID 71483269) is 1-[2-butyl-5-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-2-phenylbenzimidazole.
What is the SMILES notation for 1-[2-butyl-5-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-2-phenylbenzimidazole?
The canonical SMILES for 1-[2-butyl-5-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-2-phenylbenzimidazole is CCCCc1cc2c(-n3c(-c4ccccc4)nc4ccccc43)c(C)ccc2n1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[2-butyl-5-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-2-phenylbenzimidazole?
The InChIKey is KTXKBLNWVPXFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O2S/c1-4-5-13-26-22-28-30(36(26)39(37,38)27-19-16-23(2)17-20-27)21-18-24(3)32(28)35-31-15-10-9-14-29(31)34-33(35)25-11-7-6-8-12-25/h6-12,14-22H,4-5,13H2,1-3H3.
What are the key properties of 1-[2-butyl-5-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-2-phenylbenzimidazole?
1-[2-butyl-5-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-2-phenylbenzimidazole has a molecular weight of 533.70 g/mol, XLogP of 7.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-butyl-5-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-2-phenylbenzimidazole is sourced from PubChem (CID 71483269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).