3-[1-(benzenesulfonyl)piperidin-4-yl]-1-[(3-chlorophenyl)methyl]-2-methylindole

C27H27ClN2O2S — CID 20932744

IUPAC3-[1-(benzenesulfonyl)piperidin-4-yl]-1-[(3-chlorophenyl)methyl]-2-methylindole
SMILESCc1c(C2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc2n1Cc1cccc(Cl)c1
InChIInChI=1S/C27H27ClN2O2S/c1-20-27(22-14-16-29(17-15-22)33(31,32)24-10-3-2-4-11-24)25-12-5-6-13-26(25)30(20)19-21-8-7-9-23(28)18-21/h2-13,18,22H,14-17,19H2,1H3
InChIKeyQSKHVLFBYVGYER-UHFFFAOYSA-N
MW479.05 g/mol
LogP6.22
Rot. Bonds5

About 3-[1-(benzenesulfonyl)piperidin-4-yl]-1-[(3-chlorophenyl)methyl]-2-methylindole

3-[1-(benzenesulfonyl)piperidin-4-yl]-1-[(3-chlorophenyl)methyl]-2-methylindole (PubChem CID 20932744) has the molecular formula C27H27ClN2O2S and a molecular weight of 479.05 g/mol. Its IUPAC name is 3-[1-(benzenesulfonyl)piperidin-4-yl]-1-[(3-chlorophenyl)methyl]-2-methylindole.

Molecular Properties

Compound Name3-[1-(benzenesulfonyl)piperidin-4-yl]-1-[(3-chlorophenyl)methyl]-2-methylindole
PubChem CID20932744
Molecular FormulaC27H27ClN2O2S
Molecular Weight479.05 g/mol
Exact Mass478.15
IUPAC Name3-[1-(benzenesulfonyl)piperidin-4-yl]-1-[(3-chlorophenyl)methyl]-2-methylindole
SMILESCc1c(C2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc2n1Cc1cccc(Cl)c1
InChIInChI=1S/C27H27ClN2O2S/c1-20-27(22-14-16-29(17-15-22)33(31,32)24-10-3-2-4-11-24)25-12-5-6-13-26(25)30(20)19-21-8-7-9-23(28)18-21/h2-13,18,22H,14-17,19H2,1H3
InChIKeyQSKHVLFBYVGYER-UHFFFAOYSA-N
XLogP6.22
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.05
LogP ≤ 56.22
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

1-[(4-chlorophenyl)methyl]-2-methyl-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]indole
CID 20932639
3-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole
CID 20932807
1-[(4-chlorophenyl)methyl]-2-methyl-3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]indole
CID 20932620
1-[(3-fluorophenyl)methyl]-2-methyl-3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]indole
CID 20932705
3-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole
CID 20932797
3-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-1-[(2-methylphenyl)methyl]indole
CID 20932696
1-(benzenesulfonyl)-4-[(3-chlorophenyl)methyl]piperazine
CID 1364863
2-methyl-1-[(2-methylphenyl)methyl]-3-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]indole
CID 20932684
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]indole
CID 50779316
3-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole
CID 20932816
1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-4-yl]indole
CID 46323086
2-[3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone
CID 46256673

Frequently Asked Questions

What is the IUPAC name of 3-[1-(benzenesulfonyl)piperidin-4-yl]-1-[(3-chlorophenyl)methyl]-2-methylindole?
The IUPAC name of 3-[1-(benzenesulfonyl)piperidin-4-yl]-1-[(3-chlorophenyl)methyl]-2-methylindole (CID 20932744) is 3-[1-(benzenesulfonyl)piperidin-4-yl]-1-[(3-chlorophenyl)methyl]-2-methylindole.
What is the SMILES notation for 3-[1-(benzenesulfonyl)piperidin-4-yl]-1-[(3-chlorophenyl)methyl]-2-methylindole?
The canonical SMILES for 3-[1-(benzenesulfonyl)piperidin-4-yl]-1-[(3-chlorophenyl)methyl]-2-methylindole is Cc1c(C2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc2n1Cc1cccc(Cl)c1.
What is the InChIKey of 3-[1-(benzenesulfonyl)piperidin-4-yl]-1-[(3-chlorophenyl)methyl]-2-methylindole?
The InChIKey is QSKHVLFBYVGYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O2S/c1-20-27(22-14-16-29(17-15-22)33(31,32)24-10-3-2-4-11-24)25-12-5-6-13-26(25)30(20)19-21-8-7-9-23(28)18-21/h2-13,18,22H,14-17,19H2,1H3.
What are the key properties of 3-[1-(benzenesulfonyl)piperidin-4-yl]-1-[(3-chlorophenyl)methyl]-2-methylindole?
3-[1-(benzenesulfonyl)piperidin-4-yl]-1-[(3-chlorophenyl)methyl]-2-methylindole has a molecular weight of 479.05 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(benzenesulfonyl)piperidin-4-yl]-1-[(3-chlorophenyl)methyl]-2-methylindole is sourced from PubChem (CID 20932744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).