[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]-pyrrolidin-1-ylmethanethione

C23H26N2OS — CID 1323887

IUPAC[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]-pyrrolidin-1-ylmethanethione
SMILESCc1ccc(OCCn2cc(C(=S)N3CCCC3)c3ccccc32)cc1C
InChIInChI=1S/C23H26N2OS/c1-17-9-10-19(15-18(17)2)26-14-13-25-16-21(20-7-3-4-8-22(20)25)23(27)24-11-5-6-12-24/h3-4,7-10,15-16H,5-6,11-14H2,1-2H3
InChIKeyOHTQPLXIUBCWHF-UHFFFAOYSA-N
MW378.54 g/mol
LogP5.11
Rot. Bonds5

About [1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]-pyrrolidin-1-ylmethanethione

[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]-pyrrolidin-1-ylmethanethione (PubChem CID 1323887) has the molecular formula C23H26N2OS and a molecular weight of 378.54 g/mol. Its IUPAC name is [1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]-pyrrolidin-1-ylmethanethione.

Molecular Properties

Compound Name[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]-pyrrolidin-1-ylmethanethione
PubChem CID1323887
Molecular FormulaC23H26N2OS
Molecular Weight378.54 g/mol
Exact Mass378.18
IUPAC Name[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]-pyrrolidin-1-ylmethanethione
SMILESCc1ccc(OCCn2cc(C(=S)N3CCCC3)c3ccccc32)cc1C
InChIInChI=1S/C23H26N2OS/c1-17-9-10-19(15-18(17)2)26-14-13-25-16-21(20-7-3-4-8-22(20)25)23(27)24-11-5-6-12-24/h3-4,7-10,15-16H,5-6,11-14H2,1-2H3
InChIKeyOHTQPLXIUBCWHF-UHFFFAOYSA-N
XLogP5.11
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.54
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3,4-dimethylphenoxy)ethyl]indol-3-yl]-pyrrolidin-1-ylmethanethione?
The IUPAC name of [1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]-pyrrolidin-1-ylmethanethione (CID 1323887) is [1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]-pyrrolidin-1-ylmethanethione.
What is the SMILES notation for [1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]-pyrrolidin-1-ylmethanethione?
The canonical SMILES for [1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]-pyrrolidin-1-ylmethanethione is Cc1ccc(OCCn2cc(C(=S)N3CCCC3)c3ccccc32)cc1C.
What is the InChIKey of [1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]-pyrrolidin-1-ylmethanethione?
The InChIKey is OHTQPLXIUBCWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2OS/c1-17-9-10-19(15-18(17)2)26-14-13-25-16-21(20-7-3-4-8-22(20)25)23(27)24-11-5-6-12-24/h3-4,7-10,15-16H,5-6,11-14H2,1-2H3.
What are the key properties of [1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]-pyrrolidin-1-ylmethanethione?
[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]-pyrrolidin-1-ylmethanethione has a molecular weight of 378.54 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]-pyrrolidin-1-ylmethanethione is sourced from PubChem (CID 1323887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).