2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]sulfanyl-N,N-dimethylethanamine

C18H18ClFN2S — CID 10736518

IUPAC2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]sulfanyl-N,N-dimethylethanamine
SMILESCN(C)CCSc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
InChIInChI=1S/C18H18ClFN2S/c1-21(2)9-10-23-18-12-22(15-6-4-14(20)5-7-15)17-8-3-13(19)11-16(17)18/h3-8,11-12H,9-10H2,1-2H3
InChIKeyZRYMWGZUXUGIKW-UHFFFAOYSA-N
MW348.87 g/mol
LogP5.08
Rot. Bonds5

About 2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]sulfanyl-N,N-dimethylethanamine

2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]sulfanyl-N,N-dimethylethanamine (PubChem CID 10736518) has the molecular formula C18H18ClFN2S and a molecular weight of 348.87 g/mol. Its IUPAC name is 2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]sulfanyl-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]sulfanyl-N,N-dimethylethanamine
PubChem CID10736518
Molecular FormulaC18H18ClFN2S
Molecular Weight348.87 g/mol
Exact Mass348.09
IUPAC Name2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]sulfanyl-N,N-dimethylethanamine
SMILESCN(C)CCSc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
InChIInChI=1S/C18H18ClFN2S/c1-21(2)9-10-23-18-12-22(15-6-4-14(20)5-7-15)17-8-3-13(19)11-16(17)18/h3-8,11-12H,9-10H2,1-2H3
InChIKeyZRYMWGZUXUGIKW-UHFFFAOYSA-N
XLogP5.08
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.87
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]sulfanyl-N,N-dimethylethanamine?
The IUPAC name of 2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]sulfanyl-N,N-dimethylethanamine (CID 10736518) is 2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]sulfanyl-N,N-dimethylethanamine.
What is the SMILES notation for 2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]sulfanyl-N,N-dimethylethanamine?
The canonical SMILES for 2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]sulfanyl-N,N-dimethylethanamine is CN(C)CCSc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12.
What is the InChIKey of 2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]sulfanyl-N,N-dimethylethanamine?
The InChIKey is ZRYMWGZUXUGIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2S/c1-21(2)9-10-23-18-12-22(15-6-4-14(20)5-7-15)17-8-3-13(19)11-16(17)18/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of 2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]sulfanyl-N,N-dimethylethanamine?
2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]sulfanyl-N,N-dimethylethanamine has a molecular weight of 348.87 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]sulfanyl-N,N-dimethylethanamine is sourced from PubChem (CID 10736518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).