4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-N,N-diethyl-3-(trifluoromethoxy)aniline

C25H29ClF3N2O+ — CID 58992048

IUPAC4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-N,N-diethyl-3-(trifluoromethoxy)aniline
SMILESCCN(CC)c1ccc(/C=C/C2=[N+](C)c3ccc(Cl)cc3C2(C)CC)c(OC(F)(F)F)c1
InChIInChI=1S/C25H29ClF3N2O/c1-6-24(4)20-15-18(26)11-13-21(20)30(5)23(24)14-10-17-9-12-19(31(7-2)8-3)16-22(17)32-25(27,28)29/h9-16H,6-8H2,1-5H3/q+1
InChIKeyCTBPPIPTHNPFEU-UHFFFAOYSA-N
MW465.97 g/mol
LogP7.19
Rot. Bonds7

About 4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-N,N-diethyl-3-(trifluoromethoxy)aniline

4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-N,N-diethyl-3-(trifluoromethoxy)aniline (PubChem CID 58992048) has the molecular formula C25H29ClF3N2O+ and a molecular weight of 465.97 g/mol. Its IUPAC name is 4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-N,N-diethyl-3-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-N,N-diethyl-3-(trifluoromethoxy)aniline
PubChem CID58992048
Molecular FormulaC25H29ClF3N2O+
Molecular Weight465.97 g/mol
Exact Mass465.19
IUPAC Name4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-N,N-diethyl-3-(trifluoromethoxy)aniline
SMILESCCN(CC)c1ccc(/C=C/C2=[N+](C)c3ccc(Cl)cc3C2(C)CC)c(OC(F)(F)F)c1
InChIInChI=1S/C25H29ClF3N2O/c1-6-24(4)20-15-18(26)11-13-21(20)30(5)23(24)14-10-17-9-12-19(31(7-2)8-3)16-22(17)32-25(27,28)29/h9-16H,6-8H2,1-5H3/q+1
InChIKeyCTBPPIPTHNPFEU-UHFFFAOYSA-N
XLogP7.19
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.97
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-N,N-diethyl-3-(trifluoromethoxy)aniline?
The IUPAC name of 4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-N,N-diethyl-3-(trifluoromethoxy)aniline (CID 58992048) is 4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-N,N-diethyl-3-(trifluoromethoxy)aniline.
What is the SMILES notation for 4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-N,N-diethyl-3-(trifluoromethoxy)aniline?
The canonical SMILES for 4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-N,N-diethyl-3-(trifluoromethoxy)aniline is CCN(CC)c1ccc(/C=C/C2=[N+](C)c3ccc(Cl)cc3C2(C)CC)c(OC(F)(F)F)c1.
What is the InChIKey of 4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-N,N-diethyl-3-(trifluoromethoxy)aniline?
The InChIKey is CTBPPIPTHNPFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF3N2O/c1-6-24(4)20-15-18(26)11-13-21(20)30(5)23(24)14-10-17-9-12-19(31(7-2)8-3)16-22(17)32-25(27,28)29/h9-16H,6-8H2,1-5H3/q+1.
What are the key properties of 4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-N,N-diethyl-3-(trifluoromethoxy)aniline?
4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-N,N-diethyl-3-(trifluoromethoxy)aniline has a molecular weight of 465.97 g/mol, XLogP of 7.19, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-N,N-diethyl-3-(trifluoromethoxy)aniline is sourced from PubChem (CID 58992048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).