2-methyl-1-[(2-methylphenyl)methyl]-3-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]indole

C32H38N2O2S — CID 20932684

IUPAC2-methyl-1-[(2-methylphenyl)methyl]-3-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]indole
SMILESCc1ccccc1Cn1c(C)c(C2CCN(S(=O)(=O)c3ccc(CC(C)C)cc3)CC2)c2ccccc21
InChIInChI=1S/C32H38N2O2S/c1-23(2)21-26-13-15-29(16-14-26)37(35,36)33-19-17-27(18-20-33)32-25(4)34(31-12-8-7-11-30(31)32)22-28-10-6-5-9-24(28)3/h5-16,23,27H,17-22H2,1-4H3
InChIKeyDJSGBHXKFRYPDX-UHFFFAOYSA-N
MW514.74 g/mol
LogP7.07
Rot. Bonds7

About 2-methyl-1-[(2-methylphenyl)methyl]-3-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]indole

2-methyl-1-[(2-methylphenyl)methyl]-3-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]indole (PubChem CID 20932684) has the molecular formula C32H38N2O2S and a molecular weight of 514.74 g/mol. Its IUPAC name is 2-methyl-1-[(2-methylphenyl)methyl]-3-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]indole.

Molecular Properties

Compound Name2-methyl-1-[(2-methylphenyl)methyl]-3-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]indole
PubChem CID20932684
Molecular FormulaC32H38N2O2S
Molecular Weight514.74 g/mol
Exact Mass514.27
IUPAC Name2-methyl-1-[(2-methylphenyl)methyl]-3-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]indole
SMILESCc1ccccc1Cn1c(C)c(C2CCN(S(=O)(=O)c3ccc(CC(C)C)cc3)CC2)c2ccccc21
InChIInChI=1S/C32H38N2O2S/c1-23(2)21-26-13-15-29(16-14-26)37(35,36)33-19-17-27(18-20-33)32-25(4)34(31-12-8-7-11-30(31)32)22-28-10-6-5-9-24(28)3/h5-16,23,27H,17-22H2,1-4H3
InChIKeyDJSGBHXKFRYPDX-UHFFFAOYSA-N
XLogP7.07
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.74
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-1-[(2-methylphenyl)methyl]indole
CID 20932696
1-[(4-chlorophenyl)methyl]-2-methyl-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]indole
CID 20932639
2-methyl-1-[(2-methylphenyl)methyl]-3-(1-thiophen-2-ylsulfonylpiperidin-4-yl)indole
CID 20932675
3-[1-(benzenesulfonyl)piperidin-4-yl]-1-[(3-chlorophenyl)methyl]-2-methylindole
CID 20932744
1-[(4-chlorophenyl)methyl]-2-methyl-3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]indole
CID 20932620
2-[3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone
CID 46256673
1-[(3-fluorophenyl)methyl]-2-methyl-3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]indole
CID 20932705
1-(3,5-dimethylanilino)-3-[2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]propan-2-ol
CID 46256658
3-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole
CID 20932807
1-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]ethanamine
CID 119975031
1-[4-(2-methylpropyl)phenyl]sulfonylpyrrolidine
CID 778269
1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-4-yl]indole
CID 46323086

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-methylphenyl)methyl]-3-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]indole?
The IUPAC name of 2-methyl-1-[(2-methylphenyl)methyl]-3-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]indole (CID 20932684) is 2-methyl-1-[(2-methylphenyl)methyl]-3-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]indole.
What is the SMILES notation for 2-methyl-1-[(2-methylphenyl)methyl]-3-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]indole?
The canonical SMILES for 2-methyl-1-[(2-methylphenyl)methyl]-3-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]indole is Cc1ccccc1Cn1c(C)c(C2CCN(S(=O)(=O)c3ccc(CC(C)C)cc3)CC2)c2ccccc21.
What is the InChIKey of 2-methyl-1-[(2-methylphenyl)methyl]-3-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]indole?
The InChIKey is DJSGBHXKFRYPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O2S/c1-23(2)21-26-13-15-29(16-14-26)37(35,36)33-19-17-27(18-20-33)32-25(4)34(31-12-8-7-11-30(31)32)22-28-10-6-5-9-24(28)3/h5-16,23,27H,17-22H2,1-4H3.
What are the key properties of 2-methyl-1-[(2-methylphenyl)methyl]-3-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]indole?
2-methyl-1-[(2-methylphenyl)methyl]-3-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]indole has a molecular weight of 514.74 g/mol, XLogP of 7.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-methylphenyl)methyl]-3-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]indole is sourced from PubChem (CID 20932684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).