[1-(2-phenoxyethyl)indol-3-yl]-pyrrolidin-1-ylmethanethione

C21H22N2OS — CID 1324805

IUPAC[1-(2-phenoxyethyl)indol-3-yl]-pyrrolidin-1-ylmethanethione
SMILESS=C(c1cn(CCOc2ccccc2)c2ccccc12)N1CCCC1
InChIInChI=1S/C21H22N2OS/c25-21(22-12-6-7-13-22)19-16-23(20-11-5-4-10-18(19)20)14-15-24-17-8-2-1-3-9-17/h1-5,8-11,16H,6-7,12-15H2
InChIKeyCLLDGZJVIZEVBU-UHFFFAOYSA-N
MW350.49 g/mol
LogP4.49
Rot. Bonds5

About [1-(2-phenoxyethyl)indol-3-yl]-pyrrolidin-1-ylmethanethione

[1-(2-phenoxyethyl)indol-3-yl]-pyrrolidin-1-ylmethanethione (PubChem CID 1324805) has the molecular formula C21H22N2OS and a molecular weight of 350.49 g/mol. Its IUPAC name is [1-(2-phenoxyethyl)indol-3-yl]-pyrrolidin-1-ylmethanethione.

Molecular Properties

Compound Name[1-(2-phenoxyethyl)indol-3-yl]-pyrrolidin-1-ylmethanethione
PubChem CID1324805
Molecular FormulaC21H22N2OS
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC Name[1-(2-phenoxyethyl)indol-3-yl]-pyrrolidin-1-ylmethanethione
SMILESS=C(c1cn(CCOc2ccccc2)c2ccccc12)N1CCCC1
InChIInChI=1S/C21H22N2OS/c25-21(22-12-6-7-13-22)19-16-23(20-11-5-4-10-18(19)20)14-15-24-17-8-2-1-3-9-17/h1-5,8-11,16H,6-7,12-15H2
InChIKeyCLLDGZJVIZEVBU-UHFFFAOYSA-N
XLogP4.49
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]-piperidin-1-ylmethanethione
CID 1281079
[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]indol-3-yl]-morpholin-4-ylmethanethione
CID 50895894
1-[1-(2-phenoxyethyl)indol-3-yl]propan-1-one
CID 955267
3-(1-hydroxythiolan-1-yl)-1-(2-phenoxyethyl)indole
CID 163442021
3,4-dihydro-1H-isoquinolin-2-yl-[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methanethione
CID 126201911
[1-(2-phenoxyethyl)indol-3-yl]-thiophen-2-ylmethanone
CID 965825
1-[1-[4-[3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]butyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 53248812
1-[1-[6-[3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]hexyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 54580817
[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-pyrrolidin-1-ylmethanethione
CID 1303214
1-[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]ethanone
CID 117098447
[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]-morpholin-4-ylmethanethione
CID 46499972
1-[2-(azepan-1-yl)-2-oxoethyl]indole-3-carboxylic acid
CID 43825868

Frequently Asked Questions

What is the IUPAC name of [1-(2-phenoxyethyl)indol-3-yl]-pyrrolidin-1-ylmethanethione?
The IUPAC name of [1-(2-phenoxyethyl)indol-3-yl]-pyrrolidin-1-ylmethanethione (CID 1324805) is [1-(2-phenoxyethyl)indol-3-yl]-pyrrolidin-1-ylmethanethione.
What is the SMILES notation for [1-(2-phenoxyethyl)indol-3-yl]-pyrrolidin-1-ylmethanethione?
The canonical SMILES for [1-(2-phenoxyethyl)indol-3-yl]-pyrrolidin-1-ylmethanethione is S=C(c1cn(CCOc2ccccc2)c2ccccc12)N1CCCC1.
What is the InChIKey of [1-(2-phenoxyethyl)indol-3-yl]-pyrrolidin-1-ylmethanethione?
The InChIKey is CLLDGZJVIZEVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2OS/c25-21(22-12-6-7-13-22)19-16-23(20-11-5-4-10-18(19)20)14-15-24-17-8-2-1-3-9-17/h1-5,8-11,16H,6-7,12-15H2.
What are the key properties of [1-(2-phenoxyethyl)indol-3-yl]-pyrrolidin-1-ylmethanethione?
[1-(2-phenoxyethyl)indol-3-yl]-pyrrolidin-1-ylmethanethione has a molecular weight of 350.49 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-phenoxyethyl)indol-3-yl]-pyrrolidin-1-ylmethanethione is sourced from PubChem (CID 1324805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).