3-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole

C28H28F2N2O3S — CID 20932816

IUPAC3-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole
SMILESCOc1cccc(Cn2c(C)c(C3CCN(S(=O)(=O)c4ccc(F)cc4F)CC3)c3ccccc32)c1
InChIInChI=1S/C28H28F2N2O3S/c1-19-28(21-12-14-31(15-13-21)36(33,34)27-11-10-22(29)17-25(27)30)24-8-3-4-9-26(24)32(19)18-20-6-5-7-23(16-20)35-2/h3-11,16-17,21H,12-15,18H2,1-2H3
InChIKeyZBDWSEBZBMVECE-UHFFFAOYSA-N
MW510.61 g/mol
LogP5.85
Rot. Bonds6

About 3-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole

3-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole (PubChem CID 20932816) has the molecular formula C28H28F2N2O3S and a molecular weight of 510.61 g/mol. Its IUPAC name is 3-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole.

Molecular Properties

Compound Name3-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole
PubChem CID20932816
Molecular FormulaC28H28F2N2O3S
Molecular Weight510.61 g/mol
Exact Mass510.18
IUPAC Name3-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole
SMILESCOc1cccc(Cn2c(C)c(C3CCN(S(=O)(=O)c4ccc(F)cc4F)CC3)c3ccccc32)c1
InChIInChI=1S/C28H28F2N2O3S/c1-19-28(21-12-14-31(15-13-21)36(33,34)27-11-10-22(29)17-25(27)30)24-8-3-4-9-26(24)32(19)18-20-6-5-7-23(16-20)35-2/h3-11,16-17,21H,12-15,18H2,1-2H3
InChIKeyZBDWSEBZBMVECE-UHFFFAOYSA-N
XLogP5.85
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.61
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole?
The IUPAC name of 3-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole (CID 20932816) is 3-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole.
What is the SMILES notation for 3-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole?
The canonical SMILES for 3-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole is COc1cccc(Cn2c(C)c(C3CCN(S(=O)(=O)c4ccc(F)cc4F)CC3)c3ccccc32)c1.
What is the InChIKey of 3-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole?
The InChIKey is ZBDWSEBZBMVECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N2O3S/c1-19-28(21-12-14-31(15-13-21)36(33,34)27-11-10-22(29)17-25(27)30)24-8-3-4-9-26(24)32(19)18-20-6-5-7-23(16-20)35-2/h3-11,16-17,21H,12-15,18H2,1-2H3.
What are the key properties of 3-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole?
3-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole has a molecular weight of 510.61 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole is sourced from PubChem (CID 20932816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).