3-methyl-2-[(5-methyl-1H-indol-3-yl)methyl]-1-(4-methylphenyl)sulfonylindole

C26H24N2O2S — CID 118885458

IUPAC3-methyl-2-[(5-methyl-1H-indol-3-yl)methyl]-1-(4-methylphenyl)sulfonylindole
SMILESCc1ccc(S(=O)(=O)n2c(Cc3c[nH]c4ccc(C)cc34)c(C)c3ccccc32)cc1
InChIInChI=1S/C26H24N2O2S/c1-17-8-11-21(12-9-17)31(29,30)28-25-7-5-4-6-22(25)19(3)26(28)15-20-16-27-24-13-10-18(2)14-23(20)24/h4-14,16,27H,15H2,1-3H3
InChIKeyWLANHHHDZNPMRU-UHFFFAOYSA-N
MW428.56 g/mol
LogP5.88
Rot. Bonds4

About 3-methyl-2-[(5-methyl-1H-indol-3-yl)methyl]-1-(4-methylphenyl)sulfonylindole

3-methyl-2-[(5-methyl-1H-indol-3-yl)methyl]-1-(4-methylphenyl)sulfonylindole (PubChem CID 118885458) has the molecular formula C26H24N2O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is 3-methyl-2-[(5-methyl-1H-indol-3-yl)methyl]-1-(4-methylphenyl)sulfonylindole.

Molecular Properties

Compound Name3-methyl-2-[(5-methyl-1H-indol-3-yl)methyl]-1-(4-methylphenyl)sulfonylindole
PubChem CID118885458
Molecular FormulaC26H24N2O2S
Molecular Weight428.56 g/mol
Exact Mass428.16
IUPAC Name3-methyl-2-[(5-methyl-1H-indol-3-yl)methyl]-1-(4-methylphenyl)sulfonylindole
SMILESCc1ccc(S(=O)(=O)n2c(Cc3c[nH]c4ccc(C)cc34)c(C)c3ccccc32)cc1
InChIInChI=1S/C26H24N2O2S/c1-17-8-11-21(12-9-17)31(29,30)28-25-7-5-4-6-22(25)19(3)26(28)15-20-16-27-24-13-10-18(2)14-23(20)24/h4-14,16,27H,15H2,1-3H3
InChIKeyWLANHHHDZNPMRU-UHFFFAOYSA-N
XLogP5.88
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(5-methyl-1H-indol-3-yl)methyl]-1-(4-methylphenyl)sulfonylindole?
The IUPAC name of 3-methyl-2-[(5-methyl-1H-indol-3-yl)methyl]-1-(4-methylphenyl)sulfonylindole (CID 118885458) is 3-methyl-2-[(5-methyl-1H-indol-3-yl)methyl]-1-(4-methylphenyl)sulfonylindole.
What is the SMILES notation for 3-methyl-2-[(5-methyl-1H-indol-3-yl)methyl]-1-(4-methylphenyl)sulfonylindole?
The canonical SMILES for 3-methyl-2-[(5-methyl-1H-indol-3-yl)methyl]-1-(4-methylphenyl)sulfonylindole is Cc1ccc(S(=O)(=O)n2c(Cc3c[nH]c4ccc(C)cc34)c(C)c3ccccc32)cc1.
What is the InChIKey of 3-methyl-2-[(5-methyl-1H-indol-3-yl)methyl]-1-(4-methylphenyl)sulfonylindole?
The InChIKey is WLANHHHDZNPMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2S/c1-17-8-11-21(12-9-17)31(29,30)28-25-7-5-4-6-22(25)19(3)26(28)15-20-16-27-24-13-10-18(2)14-23(20)24/h4-14,16,27H,15H2,1-3H3.
What are the key properties of 3-methyl-2-[(5-methyl-1H-indol-3-yl)methyl]-1-(4-methylphenyl)sulfonylindole?
3-methyl-2-[(5-methyl-1H-indol-3-yl)methyl]-1-(4-methylphenyl)sulfonylindole has a molecular weight of 428.56 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(5-methyl-1H-indol-3-yl)methyl]-1-(4-methylphenyl)sulfonylindole is sourced from PubChem (CID 118885458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).