[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-pyrrolidin-1-ylmethanethione

C20H18ClFN2S — CID 1303214

IUPAC[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-pyrrolidin-1-ylmethanethione
SMILESFc1cccc(Cl)c1Cn1cc(C(=S)N2CCCC2)c2ccccc21
InChIInChI=1S/C20H18ClFN2S/c21-17-7-5-8-18(22)16(17)13-24-12-15(14-6-1-2-9-19(14)24)20(25)23-10-3-4-11-23/h1-2,5-9,12H,3-4,10-11,13H2
InChIKeyVSGQGTRSCLTKBL-UHFFFAOYSA-N
MW372.90 g/mol
LogP5.25
Rot. Bonds3

About [1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-pyrrolidin-1-ylmethanethione

[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-pyrrolidin-1-ylmethanethione (PubChem CID 1303214) has the molecular formula C20H18ClFN2S and a molecular weight of 372.90 g/mol. Its IUPAC name is [1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-pyrrolidin-1-ylmethanethione.

Molecular Properties

Compound Name[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-pyrrolidin-1-ylmethanethione
PubChem CID1303214
Molecular FormulaC20H18ClFN2S
Molecular Weight372.90 g/mol
Exact Mass372.09
IUPAC Name[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-pyrrolidin-1-ylmethanethione
SMILESFc1cccc(Cl)c1Cn1cc(C(=S)N2CCCC2)c2ccccc21
InChIInChI=1S/C20H18ClFN2S/c21-17-7-5-8-18(22)16(17)13-24-12-15(14-6-1-2-9-19(14)24)20(25)23-10-3-4-11-23/h1-2,5-9,12H,3-4,10-11,13H2
InChIKeyVSGQGTRSCLTKBL-UHFFFAOYSA-N
XLogP5.25
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.90
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-pyrrolidin-1-ylmethanethione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2-chloro-6-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 56771888
3-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]propan-1-amine
CID 170868083
(5E)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 124643345
(2R)-1-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylamino]propan-2-ol
CID 124826510
N-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 124805104
[1-(2-phenoxyethyl)indol-3-yl]-pyrrolidin-1-ylmethanethione
CID 1324805
1-[(2,6-dichlorophenyl)methyl]-4-fluoroindole
CID 82795364
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[(2-methylphenyl)methyl]indole
CID 4133471
N-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methyl]-2-(2-fluorophenyl)ethanamine
CID 124783457
[1-[(2-chlorophenyl)methyl]indol-3-yl]-cyclohexylmethanone
CID 4319147
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 25249332
[4-[(2-chloro-6-fluorophenyl)methyl]morpholin-2-yl]-pyrrolidin-1-ylmethanone
CID 155800553

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-pyrrolidin-1-ylmethanethione?
The IUPAC name of [1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-pyrrolidin-1-ylmethanethione (CID 1303214) is [1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-pyrrolidin-1-ylmethanethione.
What is the SMILES notation for [1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-pyrrolidin-1-ylmethanethione?
The canonical SMILES for [1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-pyrrolidin-1-ylmethanethione is Fc1cccc(Cl)c1Cn1cc(C(=S)N2CCCC2)c2ccccc21.
What is the InChIKey of [1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-pyrrolidin-1-ylmethanethione?
The InChIKey is VSGQGTRSCLTKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2S/c21-17-7-5-8-18(22)16(17)13-24-12-15(14-6-1-2-9-19(14)24)20(25)23-10-3-4-11-23/h1-2,5-9,12H,3-4,10-11,13H2.
What are the key properties of [1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-pyrrolidin-1-ylmethanethione?
[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-pyrrolidin-1-ylmethanethione has a molecular weight of 372.90 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-pyrrolidin-1-ylmethanethione is sourced from PubChem (CID 1303214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).