[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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Related Compounds

N-Methyl-5-benzyloxyindole
CID 259196
1-Methyl-2-[5-((S)-1-methyl-pyrrolidin-2-ylmethoxy)-pyridin-3-yl]-1H-indole
CID 44372368
1,6-Bis(4-propan-2-yloxyphenyl)indole
CID 134179284
[2-(1-Benzyl-5-methoxy-1H-indol-3-yl)-ethyl]-dimethyl-amine
CID 3028929
Dimethyl-[2-(3-methyl-3,7,8,9-tetrahydro-pyrano[3,2-e]indol-1-yl)-ethyl]-amine
CID 10244251
(3r,4s)-1-[(2-Methoxyphenyl)methyl]-N,N-Dimethyl-4-(1-Methylindol-3-Yl)pyrrolidin-3-Amine
CID 124037093
1-[2-(2-methoxyphenoxy)ethyl]-1H-indole-3-carbonitrile
CID 798864
[3-(1H-Indol-3-yl)-propyl]-[2-(naphthalen-1-yloxy)-ethyl]-amine
CID 9862968
1-Methyl-2-[2-methyl-4-(3-piperidin-1-yl-propoxy)-phenyl]-indolizine
CID 9925192
1-Phenyl-2-[4-(3-piperidin-1-yl-propoxy)-phenyl]-indolizine
CID 44215411
(E)-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]prop-2-enoic acid
CID 798959
N,N-Dimethyl-2-(4-(1-methyl-2-phenyl-3-indolizinyl)phenoxy)ethanamine
CID 389733

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).