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

C28H29FN2O3S — CID 20932807

IUPAC3-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole
SMILESCOc1cccc(Cn2c(C)c(C3CCN(S(=O)(=O)c4cccc(F)c4)CC3)c3ccccc32)c1
InChIInChI=1S/C28H29FN2O3S/c1-20-28(22-13-15-30(16-14-22)35(32,33)25-10-6-8-23(29)18-25)26-11-3-4-12-27(26)31(20)19-21-7-5-9-24(17-21)34-2/h3-12,17-18,22H,13-16,19H2,1-2H3
InChIKeyGTEZBTBYUKDCBT-UHFFFAOYSA-N
MW492.62 g/mol
LogP5.71
Rot. Bonds6

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

3-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole (PubChem CID 20932807) has the molecular formula C28H29FN2O3S and a molecular weight of 492.62 g/mol. Its IUPAC name is 3-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole.

Molecular Properties

Compound Name3-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole
PubChem CID20932807
Molecular FormulaC28H29FN2O3S
Molecular Weight492.62 g/mol
Exact Mass492.19
IUPAC Name3-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole
SMILESCOc1cccc(Cn2c(C)c(C3CCN(S(=O)(=O)c4cccc(F)c4)CC3)c3ccccc32)c1
InChIInChI=1S/C28H29FN2O3S/c1-20-28(22-13-15-30(16-14-22)35(32,33)25-10-6-8-23(29)18-25)26-11-3-4-12-27(26)31(20)19-21-7-5-9-24(17-21)34-2/h3-12,17-18,22H,13-16,19H2,1-2H3
InChIKeyGTEZBTBYUKDCBT-UHFFFAOYSA-N
XLogP5.71
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 55.71
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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Related Compounds

3-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole
CID 20932816
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]indole
CID 50779316
3-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole
CID 20932797
1-[(3-fluorophenyl)methyl]-2-methyl-3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]indole
CID 20932705
3-[1-(benzenesulfonyl)piperidin-4-yl]-1-[(3-chlorophenyl)methyl]-2-methylindole
CID 20932744
3-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-1-[(2-methylphenyl)methyl]indole
CID 20932696
1-(3-fluorophenyl)sulfonyl-4-[(4-methoxyphenyl)methyl]piperidine
CID 46086751
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 9369904
3-[1-(4-ethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole
CID 53027592
1-[(4-chlorophenyl)methyl]-2-methyl-3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]indole
CID 20932620
1-[(3-methoxyphenyl)methyl]-2-methyl-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indole
CID 53012557
1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-4-yl]indole
CID 46323086

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole?
The IUPAC name of 3-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole (CID 20932807) is 3-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole.
What is the SMILES notation for 3-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole?
The canonical SMILES for 3-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole is COc1cccc(Cn2c(C)c(C3CCN(S(=O)(=O)c4cccc(F)c4)CC3)c3ccccc32)c1.
What is the InChIKey of 3-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole?
The InChIKey is GTEZBTBYUKDCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O3S/c1-20-28(22-13-15-30(16-14-22)35(32,33)25-10-6-8-23(29)18-25)26-11-3-4-12-27(26)31(20)19-21-7-5-9-24(17-21)34-2/h3-12,17-18,22H,13-16,19H2,1-2H3.
What are the key properties of 3-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole?
3-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole has a molecular weight of 492.62 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole is sourced from PubChem (CID 20932807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).