2-(1H-indol-3-ylmethyl)-3-methyl-1-(4-methylphenyl)sulfonylindole

C25H22N2O2S — CID 118885452

IUPAC2-(1H-indol-3-ylmethyl)-3-methyl-1-(4-methylphenyl)sulfonylindole
SMILESCc1ccc(S(=O)(=O)n2c(Cc3c[nH]c4ccccc34)c(C)c3ccccc32)cc1
InChIInChI=1S/C25H22N2O2S/c1-17-11-13-20(14-12-17)30(28,29)27-24-10-6-4-7-21(24)18(2)25(27)15-19-16-26-23-9-5-3-8-22(19)23/h3-14,16,26H,15H2,1-2H3
InChIKeyTVOAZQUYZXRMGP-UHFFFAOYSA-N
MW414.53 g/mol
LogP5.57
Rot. Bonds4

About 2-(1H-indol-3-ylmethyl)-3-methyl-1-(4-methylphenyl)sulfonylindole

2-(1H-indol-3-ylmethyl)-3-methyl-1-(4-methylphenyl)sulfonylindole (PubChem CID 118885452) has the molecular formula C25H22N2O2S and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-(1H-indol-3-ylmethyl)-3-methyl-1-(4-methylphenyl)sulfonylindole.

Molecular Properties

Compound Name2-(1H-indol-3-ylmethyl)-3-methyl-1-(4-methylphenyl)sulfonylindole
PubChem CID118885452
Molecular FormulaC25H22N2O2S
Molecular Weight414.53 g/mol
Exact Mass414.14
IUPAC Name2-(1H-indol-3-ylmethyl)-3-methyl-1-(4-methylphenyl)sulfonylindole
SMILESCc1ccc(S(=O)(=O)n2c(Cc3c[nH]c4ccccc34)c(C)c3ccccc32)cc1
InChIInChI=1S/C25H22N2O2S/c1-17-11-13-20(14-12-17)30(28,29)27-24-10-6-4-7-21(24)18(2)25(27)15-19-16-26-23-9-5-3-8-22(19)23/h3-14,16,26H,15H2,1-2H3
InChIKeyTVOAZQUYZXRMGP-UHFFFAOYSA-N
XLogP5.57
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-ylmethyl)-3-methyl-1-(4-methylphenyl)sulfonylindole?
The IUPAC name of 2-(1H-indol-3-ylmethyl)-3-methyl-1-(4-methylphenyl)sulfonylindole (CID 118885452) is 2-(1H-indol-3-ylmethyl)-3-methyl-1-(4-methylphenyl)sulfonylindole.
What is the SMILES notation for 2-(1H-indol-3-ylmethyl)-3-methyl-1-(4-methylphenyl)sulfonylindole?
The canonical SMILES for 2-(1H-indol-3-ylmethyl)-3-methyl-1-(4-methylphenyl)sulfonylindole is Cc1ccc(S(=O)(=O)n2c(Cc3c[nH]c4ccccc34)c(C)c3ccccc32)cc1.
What is the InChIKey of 2-(1H-indol-3-ylmethyl)-3-methyl-1-(4-methylphenyl)sulfonylindole?
The InChIKey is TVOAZQUYZXRMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O2S/c1-17-11-13-20(14-12-17)30(28,29)27-24-10-6-4-7-21(24)18(2)25(27)15-19-16-26-23-9-5-3-8-22(19)23/h3-14,16,26H,15H2,1-2H3.
What are the key properties of 2-(1H-indol-3-ylmethyl)-3-methyl-1-(4-methylphenyl)sulfonylindole?
2-(1H-indol-3-ylmethyl)-3-methyl-1-(4-methylphenyl)sulfonylindole has a molecular weight of 414.53 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-ylmethyl)-3-methyl-1-(4-methylphenyl)sulfonylindole is sourced from PubChem (CID 118885452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).