2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone

C23H25FN2OS — CID 23794200

IUPAC2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)CSc2cn(Cc3cccc(F)c3)c3ccccc23)CC1
InChIInChI=1S/C23H25FN2OS/c1-17-9-11-25(12-10-17)23(27)16-28-22-15-26(21-8-3-2-7-20(21)22)14-18-5-4-6-19(24)13-18/h2-8,13,15,17H,9-12,14,16H2,1H3
InChIKeyNSKNAAKOJRRPQK-UHFFFAOYSA-N
MW396.53 g/mol
LogP5.18
Rot. Bonds5

About 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone

2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 23794200) has the molecular formula C23H25FN2OS and a molecular weight of 396.53 g/mol. Its IUPAC name is 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID23794200
Molecular FormulaC23H25FN2OS
Molecular Weight396.53 g/mol
Exact Mass396.17
IUPAC Name2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)CSc2cn(Cc3cccc(F)c3)c3ccccc23)CC1
InChIInChI=1S/C23H25FN2OS/c1-17-9-11-25(12-10-17)23(27)16-28-22-15-26(21-8-3-2-7-20(21)22)14-18-5-4-6-19(24)13-18/h2-8,13,15,17H,9-12,14,16H2,1H3
InChIKeyNSKNAAKOJRRPQK-UHFFFAOYSA-N
XLogP5.18
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone with MolForge

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Related Compounds

1-(2-ethylpiperidin-1-yl)-2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanylethanone
CID 4176600
2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-phenylethanone
CID 4141723
2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-piperidin-1-ylethanone
CID 4548690
1-pyrrolidin-1-yl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]sulfanylethanone
CID 178072281
1-[(3-fluorophenyl)methyl]-3-[(3-fluorophenyl)methylsulfanyl]indole
CID 5077989
N-(4-bromophenyl)-2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanylacetamide
CID 4608403
N,N-diethyl-2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]sulfanylacetamide
CID 20902660
(3S)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 93114895
2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 5055902
2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 5146427
ethyl 4-[2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetyl]piperazine-1-carboxylate
CID 23827061
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]sulfanylacetamide
CID 20902656

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone (CID 23794200) is 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone is CC1CCN(C(=O)CSc2cn(Cc3cccc(F)c3)c3ccccc23)CC1.
What is the InChIKey of 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is NSKNAAKOJRRPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2OS/c1-17-9-11-25(12-10-17)23(27)16-28-22-15-26(21-8-3-2-7-20(21)22)14-18-5-4-6-19(24)13-18/h2-8,13,15,17H,9-12,14,16H2,1H3.
What are the key properties of 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone?
2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 396.53 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 23794200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).