1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-4-yl]indole

C30H32ClFN2O2S — CID 46323086

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-4-yl]indole
SMILESCc1cc(C)c(S(=O)(=O)N2CCC(c3c(C)n(Cc4c(F)cccc4Cl)c4ccccc34)CC2)cc1C
InChIInChI=1S/C30H32ClFN2O2S/c1-19-16-21(3)29(17-20(19)2)37(35,36)33-14-12-23(13-15-33)30-22(4)34(28-11-6-5-8-24(28)30)18-25-26(31)9-7-10-27(25)32/h5-11,16-17,23H,12-15,18H2,1-4H3
InChIKeyFVARVMFANSZYSH-UHFFFAOYSA-N
MW539.12 g/mol
LogP7.28
Rot. Bonds5

About 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-4-yl]indole

1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-4-yl]indole (PubChem CID 46323086) has the molecular formula C30H32ClFN2O2S and a molecular weight of 539.12 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-4-yl]indole.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-4-yl]indole
PubChem CID46323086
Molecular FormulaC30H32ClFN2O2S
Molecular Weight539.12 g/mol
Exact Mass538.19
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-4-yl]indole
SMILESCc1cc(C)c(S(=O)(=O)N2CCC(c3c(C)n(Cc4c(F)cccc4Cl)c4ccccc34)CC2)cc1C
InChIInChI=1S/C30H32ClFN2O2S/c1-19-16-21(3)29(17-20(19)2)37(35,36)33-14-12-23(13-15-33)30-22(4)34(28-11-6-5-8-24(28)30)18-25-26(31)9-7-10-27(25)32/h5-11,16-17,23H,12-15,18H2,1-4H3
InChIKeyFVARVMFANSZYSH-UHFFFAOYSA-N
XLogP7.28
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.12
LogP ≤ 57.28
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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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-4-yl]indole?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-4-yl]indole (CID 46323086) is 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-4-yl]indole.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-4-yl]indole?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-4-yl]indole is Cc1cc(C)c(S(=O)(=O)N2CCC(c3c(C)n(Cc4c(F)cccc4Cl)c4ccccc34)CC2)cc1C.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-4-yl]indole?
The InChIKey is FVARVMFANSZYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClFN2O2S/c1-19-16-21(3)29(17-20(19)2)37(35,36)33-14-12-23(13-15-33)30-22(4)34(28-11-6-5-8-24(28)30)18-25-26(31)9-7-10-27(25)32/h5-11,16-17,23H,12-15,18H2,1-4H3.
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-4-yl]indole?
1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-4-yl]indole has a molecular weight of 539.12 g/mol, XLogP of 7.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-4-yl]indole is sourced from PubChem (CID 46323086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).