3-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-1-[(2-methylphenyl)methyl]indole

C28H28F2N2O2S — CID 20932696

IUPAC3-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-1-[(2-methylphenyl)methyl]indole
SMILESCc1ccccc1Cn1c(C)c(C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c2ccccc21
InChIInChI=1S/C28H28F2N2O2S/c1-19-7-3-4-8-22(19)18-32-20(2)28(24-9-5-6-10-27(24)32)21-13-15-31(16-14-21)35(33,34)23-11-12-25(29)26(30)17-23/h3-12,17,21H,13-16,18H2,1-2H3
InChIKeyCPYFPFQLRFQENT-UHFFFAOYSA-N
MW494.61 g/mol
LogP6.15
Rot. Bonds5

About 3-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-1-[(2-methylphenyl)methyl]indole

3-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-1-[(2-methylphenyl)methyl]indole (PubChem CID 20932696) has the molecular formula C28H28F2N2O2S and a molecular weight of 494.61 g/mol. Its IUPAC name is 3-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-1-[(2-methylphenyl)methyl]indole.

Molecular Properties

Compound Name3-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-1-[(2-methylphenyl)methyl]indole
PubChem CID20932696
Molecular FormulaC28H28F2N2O2S
Molecular Weight494.61 g/mol
Exact Mass494.18
IUPAC Name3-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-1-[(2-methylphenyl)methyl]indole
SMILESCc1ccccc1Cn1c(C)c(C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c2ccccc21
InChIInChI=1S/C28H28F2N2O2S/c1-19-7-3-4-8-22(19)18-32-20(2)28(24-9-5-6-10-27(24)32)21-13-15-31(16-14-21)35(33,34)23-11-12-25(29)26(30)17-23/h3-12,17,21H,13-16,18H2,1-2H3
InChIKeyCPYFPFQLRFQENT-UHFFFAOYSA-N
XLogP6.15
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.61
LogP ≤ 56.15
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 3-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-1-[(2-methylphenyl)methyl]indole?
The IUPAC name of 3-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-1-[(2-methylphenyl)methyl]indole (CID 20932696) is 3-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-1-[(2-methylphenyl)methyl]indole.
What is the SMILES notation for 3-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-1-[(2-methylphenyl)methyl]indole?
The canonical SMILES for 3-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-1-[(2-methylphenyl)methyl]indole is Cc1ccccc1Cn1c(C)c(C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c2ccccc21.
What is the InChIKey of 3-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-1-[(2-methylphenyl)methyl]indole?
The InChIKey is CPYFPFQLRFQENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N2O2S/c1-19-7-3-4-8-22(19)18-32-20(2)28(24-9-5-6-10-27(24)32)21-13-15-31(16-14-21)35(33,34)23-11-12-25(29)26(30)17-23/h3-12,17,21H,13-16,18H2,1-2H3.
What are the key properties of 3-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-1-[(2-methylphenyl)methyl]indole?
3-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-1-[(2-methylphenyl)methyl]indole has a molecular weight of 494.61 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-1-[(2-methylphenyl)methyl]indole is sourced from PubChem (CID 20932696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).