2-[3-ethyl-5-fluoro-1-[4-(trifluoromethyl)phenyl]sulfanyl-2H-indol-3-yl]-N,N-dimethylethanamine

C21H24F4N2S — CID 143399387

IUPAC2-[3-ethyl-5-fluoro-1-[4-(trifluoromethyl)phenyl]sulfanyl-2H-indol-3-yl]-N,N-dimethylethanamine
SMILESCCC1(CCN(C)C)CN(Sc2ccc(C(F)(F)F)cc2)c2ccc(F)cc21
InChIInChI=1S/C21H24F4N2S/c1-4-20(11-12-26(2)3)14-27(19-10-7-16(22)13-18(19)20)28-17-8-5-15(6-9-17)21(23,24)25/h5-10,13H,4,11-12,14H2,1-3H3
InChIKeyDKSMILXDOXNFGH-UHFFFAOYSA-N
MW412.50 g/mol
LogP5.97
Rot. Bonds6

About 2-[3-ethyl-5-fluoro-1-[4-(trifluoromethyl)phenyl]sulfanyl-2H-indol-3-yl]-N,N-dimethylethanamine

2-[3-ethyl-5-fluoro-1-[4-(trifluoromethyl)phenyl]sulfanyl-2H-indol-3-yl]-N,N-dimethylethanamine (PubChem CID 143399387) has the molecular formula C21H24F4N2S and a molecular weight of 412.50 g/mol. Its IUPAC name is 2-[3-ethyl-5-fluoro-1-[4-(trifluoromethyl)phenyl]sulfanyl-2H-indol-3-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-ethyl-5-fluoro-1-[4-(trifluoromethyl)phenyl]sulfanyl-2H-indol-3-yl]-N,N-dimethylethanamine
PubChem CID143399387
Molecular FormulaC21H24F4N2S
Molecular Weight412.50 g/mol
Exact Mass412.16
IUPAC Name2-[3-ethyl-5-fluoro-1-[4-(trifluoromethyl)phenyl]sulfanyl-2H-indol-3-yl]-N,N-dimethylethanamine
SMILESCCC1(CCN(C)C)CN(Sc2ccc(C(F)(F)F)cc2)c2ccc(F)cc21
InChIInChI=1S/C21H24F4N2S/c1-4-20(11-12-26(2)3)14-27(19-10-7-16(22)13-18(19)20)28-17-8-5-15(6-9-17)21(23,24)25/h5-10,13H,4,11-12,14H2,1-3H3
InChIKeyDKSMILXDOXNFGH-UHFFFAOYSA-N
XLogP5.97
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.50
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethyl-5-fluoro-1-[4-(trifluoromethyl)phenyl]sulfanyl-2H-indol-3-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[3-ethyl-5-fluoro-1-[4-(trifluoromethyl)phenyl]sulfanyl-2H-indol-3-yl]-N,N-dimethylethanamine (CID 143399387) is 2-[3-ethyl-5-fluoro-1-[4-(trifluoromethyl)phenyl]sulfanyl-2H-indol-3-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-ethyl-5-fluoro-1-[4-(trifluoromethyl)phenyl]sulfanyl-2H-indol-3-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-ethyl-5-fluoro-1-[4-(trifluoromethyl)phenyl]sulfanyl-2H-indol-3-yl]-N,N-dimethylethanamine is CCC1(CCN(C)C)CN(Sc2ccc(C(F)(F)F)cc2)c2ccc(F)cc21.
What is the InChIKey of 2-[3-ethyl-5-fluoro-1-[4-(trifluoromethyl)phenyl]sulfanyl-2H-indol-3-yl]-N,N-dimethylethanamine?
The InChIKey is DKSMILXDOXNFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F4N2S/c1-4-20(11-12-26(2)3)14-27(19-10-7-16(22)13-18(19)20)28-17-8-5-15(6-9-17)21(23,24)25/h5-10,13H,4,11-12,14H2,1-3H3.
What are the key properties of 2-[3-ethyl-5-fluoro-1-[4-(trifluoromethyl)phenyl]sulfanyl-2H-indol-3-yl]-N,N-dimethylethanamine?
2-[3-ethyl-5-fluoro-1-[4-(trifluoromethyl)phenyl]sulfanyl-2H-indol-3-yl]-N,N-dimethylethanamine has a molecular weight of 412.50 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethyl-5-fluoro-1-[4-(trifluoromethyl)phenyl]sulfanyl-2H-indol-3-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 143399387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).