2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone

C24H28N2O3S — CID 12006178

IUPAC2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCc1ccccc1CS(=O)(=O)c1cn(CC(=O)N2CCC(C)CC2)c2ccccc12
InChIInChI=1S/C24H28N2O3S/c1-18-11-13-25(14-12-18)24(27)16-26-15-23(21-9-5-6-10-22(21)26)30(28,29)17-20-8-4-3-7-19(20)2/h3-10,15,18H,11-14,16-17H2,1-2H3
InChIKeyVLWIWDAFNDKKMZ-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.18
Rot. Bonds5

About 2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone

2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 12006178) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is 2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID12006178
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Name2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCc1ccccc1CS(=O)(=O)c1cn(CC(=O)N2CCC(C)CC2)c2ccccc12
InChIInChI=1S/C24H28N2O3S/c1-18-11-13-25(14-12-18)24(27)16-26-15-23(21-9-5-6-10-22(21)26)30(28,29)17-20-8-4-3-7-19(20)2/h3-10,15,18H,11-14,16-17H2,1-2H3
InChIKeyVLWIWDAFNDKKMZ-UHFFFAOYSA-N
XLogP4.18
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone (CID 12006178) is 2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone is Cc1ccccc1CS(=O)(=O)c1cn(CC(=O)N2CCC(C)CC2)c2ccccc12.
What is the InChIKey of 2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is VLWIWDAFNDKKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-18-11-13-25(14-12-18)24(27)16-26-15-23(21-9-5-6-10-22(21)26)30(28,29)17-20-8-4-3-7-19(20)2/h3-10,15,18H,11-14,16-17H2,1-2H3.
What are the key properties of 2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone?
2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 424.57 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 12006178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).