1-pyrrolidin-1-yl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]sulfanylethanone

C22H21F3N2OS — CID 178072281

IUPAC1-pyrrolidin-1-yl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]sulfanylethanone
SMILESO=C(CSc1cn(Cc2cccc(C(F)(F)F)c2)c2ccccc12)N1CCCC1
InChIInChI=1S/C22H21F3N2OS/c23-22(24,25)17-7-5-6-16(12-17)13-27-14-20(18-8-1-2-9-19(18)27)29-15-21(28)26-10-3-4-11-26/h1-2,5-9,12,14H,3-4,10-11,13,15H2
InChIKeyOSASBDVTYJUYNJ-UHFFFAOYSA-N
MW418.48 g/mol
LogP5.42
Rot. Bonds5

About 1-pyrrolidin-1-yl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]sulfanylethanone

1-pyrrolidin-1-yl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]sulfanylethanone (PubChem CID 178072281) has the molecular formula C22H21F3N2OS and a molecular weight of 418.48 g/mol. Its IUPAC name is 1-pyrrolidin-1-yl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]sulfanylethanone.

Molecular Properties

Compound Name1-pyrrolidin-1-yl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]sulfanylethanone
PubChem CID178072281
Molecular FormulaC22H21F3N2OS
Molecular Weight418.48 g/mol
Exact Mass418.13
IUPAC Name1-pyrrolidin-1-yl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]sulfanylethanone
SMILESO=C(CSc1cn(Cc2cccc(C(F)(F)F)c2)c2ccccc12)N1CCCC1
InChIInChI=1S/C22H21F3N2OS/c23-22(24,25)17-7-5-6-16(12-17)13-27-14-20(18-8-1-2-9-19(18)27)29-15-21(28)26-10-3-4-11-26/h1-2,5-9,12,14H,3-4,10-11,13,15H2
InChIKeyOSASBDVTYJUYNJ-UHFFFAOYSA-N
XLogP5.42
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.48
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-piperidin-1-ylethanone
CID 4548690
2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 20902590
2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 23794200
1-(2-ethylpiperidin-1-yl)-2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanylethanone
CID 4176600
1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 86993073
(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 93299379
N-methyl-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfanylacetamide
CID 20902440
ethyl 4-[2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetyl]piperazine-1-carboxylate
CID 23827061
2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-phenylethanone
CID 4141723
2-[1-[(4-chlorophenyl)methyl]indol-3-yl]sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 3325900
1-(azepan-1-yl)-2-[1-[(3-chlorophenyl)methyl]indol-3-yl]ethanone
CID 12004832
(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-morpholin-4-yl-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 98926907

Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-yl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]sulfanylethanone?
The IUPAC name of 1-pyrrolidin-1-yl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]sulfanylethanone (CID 178072281) is 1-pyrrolidin-1-yl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]sulfanylethanone.
What is the SMILES notation for 1-pyrrolidin-1-yl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]sulfanylethanone?
The canonical SMILES for 1-pyrrolidin-1-yl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]sulfanylethanone is O=C(CSc1cn(Cc2cccc(C(F)(F)F)c2)c2ccccc12)N1CCCC1.
What is the InChIKey of 1-pyrrolidin-1-yl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]sulfanylethanone?
The InChIKey is OSASBDVTYJUYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2OS/c23-22(24,25)17-7-5-6-16(12-17)13-27-14-20(18-8-1-2-9-19(18)27)29-15-21(28)26-10-3-4-11-26/h1-2,5-9,12,14H,3-4,10-11,13,15H2.
What are the key properties of 1-pyrrolidin-1-yl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]sulfanylethanone?
1-pyrrolidin-1-yl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]sulfanylethanone has a molecular weight of 418.48 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-yl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]sulfanylethanone is sourced from PubChem (CID 178072281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).