[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'}

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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).