1-[(4-chlorophenyl)methyl]-2-methyl-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]indole

C30H33ClN2O2S — CID 20932639

IUPAC1-[(4-chlorophenyl)methyl]-2-methyl-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]indole
SMILESCc1c(C2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)c2ccccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C30H33ClN2O2S/c1-21(2)24-10-14-27(15-11-24)36(34,35)32-18-16-25(17-19-32)30-22(3)33(29-7-5-4-6-28(29)30)20-23-8-12-26(31)13-9-23/h4-15,21,25H,16-20H2,1-3H3
InChIKeyBJDRVIAPSXKLMB-UHFFFAOYSA-N
MW521.13 g/mol
LogP7.34
Rot. Bonds6

About 1-[(4-chlorophenyl)methyl]-2-methyl-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]indole

1-[(4-chlorophenyl)methyl]-2-methyl-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]indole (PubChem CID 20932639) has the molecular formula C30H33ClN2O2S and a molecular weight of 521.13 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-2-methyl-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]indole.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-2-methyl-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]indole
PubChem CID20932639
Molecular FormulaC30H33ClN2O2S
Molecular Weight521.13 g/mol
Exact Mass520.20
IUPAC Name1-[(4-chlorophenyl)methyl]-2-methyl-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]indole
SMILESCc1c(C2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)c2ccccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C30H33ClN2O2S/c1-21(2)24-10-14-27(15-11-24)36(34,35)32-18-16-25(17-19-32)30-22(3)33(29-7-5-4-6-28(29)30)20-23-8-12-26(31)13-9-23/h4-15,21,25H,16-20H2,1-3H3
InChIKeyBJDRVIAPSXKLMB-UHFFFAOYSA-N
XLogP7.34
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.13
LogP ≤ 57.34
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-(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-methyl-1-[(2-methylphenyl)methyl]-3-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]indole
CID 20932684
3-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-1-[(2-methylphenyl)methyl]indole
CID 20932696
3-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole
CID 20932807
1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-4-yl]indole
CID 46323086
3-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole
CID 20932797
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
1-[(4-chlorophenyl)methyl]-3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole
CID 53027442
3-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole
CID 20932816

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-2-methyl-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]indole?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-2-methyl-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]indole (CID 20932639) is 1-[(4-chlorophenyl)methyl]-2-methyl-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]indole.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-2-methyl-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]indole?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-2-methyl-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]indole is Cc1c(C2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)c2ccccc2n1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-2-methyl-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]indole?
The InChIKey is BJDRVIAPSXKLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN2O2S/c1-21(2)24-10-14-27(15-11-24)36(34,35)32-18-16-25(17-19-32)30-22(3)33(29-7-5-4-6-28(29)30)20-23-8-12-26(31)13-9-23/h4-15,21,25H,16-20H2,1-3H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-2-methyl-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]indole?
1-[(4-chlorophenyl)methyl]-2-methyl-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]indole has a molecular weight of 521.13 g/mol, XLogP of 7.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-2-methyl-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]indole is sourced from PubChem (CID 20932639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).