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

C30H33FN2O2S — CID 20932705

IUPAC1-[(3-fluorophenyl)methyl]-2-methyl-3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]indole
SMILESCc1cc(C)c(S(=O)(=O)N2CCC(c3c(C)n(Cc4cccc(F)c4)c4ccccc34)CC2)c(C)c1
InChIInChI=1S/C30H33FN2O2S/c1-20-16-21(2)30(22(3)17-20)36(34,35)32-14-12-25(13-15-32)29-23(4)33(28-11-6-5-10-27(28)29)19-24-8-7-9-26(31)18-24/h5-11,16-18,25H,12-15,19H2,1-4H3
InChIKeyPZNDOPAAEHXXPZ-UHFFFAOYSA-N
MW504.67 g/mol
LogP6.63
Rot. Bonds5

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

1-[(3-fluorophenyl)methyl]-2-methyl-3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]indole (PubChem CID 20932705) has the molecular formula C30H33FN2O2S and a molecular weight of 504.67 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-2-methyl-3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]indole.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-2-methyl-3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]indole
PubChem CID20932705
Molecular FormulaC30H33FN2O2S
Molecular Weight504.67 g/mol
Exact Mass504.22
IUPAC Name1-[(3-fluorophenyl)methyl]-2-methyl-3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]indole
SMILESCc1cc(C)c(S(=O)(=O)N2CCC(c3c(C)n(Cc4cccc(F)c4)c4ccccc34)CC2)c(C)c1
InChIInChI=1S/C30H33FN2O2S/c1-20-16-21(2)30(22(3)17-20)36(34,35)32-14-12-25(13-15-32)29-23(4)33(28-11-6-5-10-27(28)29)19-24-8-7-9-26(31)18-24/h5-11,16-18,25H,12-15,19H2,1-4H3
InChIKeyPZNDOPAAEHXXPZ-UHFFFAOYSA-N
XLogP6.63
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.67
LogP ≤ 56.63
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-[(3-fluorophenyl)methyl]-2-methyl-3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]indole?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]indole (CID 20932705) is 1-[(3-fluorophenyl)methyl]-2-methyl-3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]indole.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-2-methyl-3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]indole?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-2-methyl-3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]indole is Cc1cc(C)c(S(=O)(=O)N2CCC(c3c(C)n(Cc4cccc(F)c4)c4ccccc34)CC2)c(C)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]indole?
The InChIKey is PZNDOPAAEHXXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN2O2S/c1-20-16-21(2)30(22(3)17-20)36(34,35)32-14-12-25(13-15-32)29-23(4)33(28-11-6-5-10-27(28)29)19-24-8-7-9-26(31)18-24/h5-11,16-18,25H,12-15,19H2,1-4H3.
What are the key properties of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]indole?
1-[(3-fluorophenyl)methyl]-2-methyl-3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]indole has a molecular weight of 504.67 g/mol, XLogP of 6.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-2-methyl-3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]indole is sourced from PubChem (CID 20932705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).