N-ethyl-4-[(E)-2-[5-fluoro-1,3-dimethyl-3-(thiophen-2-ylmethyl)indol-1-ium-2-yl]ethenyl]-N-methylaniline

C26H28FN2S+ — CID 59010192

IUPACN-ethyl-4-[(E)-2-[5-fluoro-1,3-dimethyl-3-(thiophen-2-ylmethyl)indol-1-ium-2-yl]ethenyl]-N-methylaniline
SMILESCCN(C)c1ccc(/C=C/C2=[N+](C)c3ccc(F)cc3C2(C)Cc2cccs2)cc1
InChIInChI=1S/C26H28FN2S/c1-5-28(3)21-12-8-19(9-13-21)10-15-25-26(2,18-22-7-6-16-30-22)23-17-20(27)11-14-24(23)29(25)4/h6-17H,5,18H2,1-4H3/q+1
InChIKeyXJSZPDIZSNPJGQ-UHFFFAOYSA-N
MW419.59 g/mol
LogP6.29
Rot. Bonds6

About N-ethyl-4-[(E)-2-[5-fluoro-1,3-dimethyl-3-(thiophen-2-ylmethyl)indol-1-ium-2-yl]ethenyl]-N-methylaniline

N-ethyl-4-[(E)-2-[5-fluoro-1,3-dimethyl-3-(thiophen-2-ylmethyl)indol-1-ium-2-yl]ethenyl]-N-methylaniline (PubChem CID 59010192) has the molecular formula C26H28FN2S+ and a molecular weight of 419.59 g/mol. Its IUPAC name is N-ethyl-4-[(E)-2-[5-fluoro-1,3-dimethyl-3-(thiophen-2-ylmethyl)indol-1-ium-2-yl]ethenyl]-N-methylaniline.

Molecular Properties

Compound NameN-ethyl-4-[(E)-2-[5-fluoro-1,3-dimethyl-3-(thiophen-2-ylmethyl)indol-1-ium-2-yl]ethenyl]-N-methylaniline
PubChem CID59010192
Molecular FormulaC26H28FN2S+
Molecular Weight419.59 g/mol
Exact Mass419.20
IUPAC NameN-ethyl-4-[(E)-2-[5-fluoro-1,3-dimethyl-3-(thiophen-2-ylmethyl)indol-1-ium-2-yl]ethenyl]-N-methylaniline
SMILESCCN(C)c1ccc(/C=C/C2=[N+](C)c3ccc(F)cc3C2(C)Cc2cccs2)cc1
InChIInChI=1S/C26H28FN2S/c1-5-28(3)21-12-8-19(9-13-21)10-15-25-26(2,18-22-7-6-16-30-22)23-17-20(27)11-14-24(23)29(25)4/h6-17H,5,18H2,1-4H3/q+1
InChIKeyXJSZPDIZSNPJGQ-UHFFFAOYSA-N
XLogP6.29
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.59
LogP ≤ 56.29
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 N-ethyl-4-[(E)-2-[5-fluoro-1,3-dimethyl-3-(thiophen-2-ylmethyl)indol-1-ium-2-yl]ethenyl]-N-methylaniline?
The IUPAC name of N-ethyl-4-[(E)-2-[5-fluoro-1,3-dimethyl-3-(thiophen-2-ylmethyl)indol-1-ium-2-yl]ethenyl]-N-methylaniline (CID 59010192) is N-ethyl-4-[(E)-2-[5-fluoro-1,3-dimethyl-3-(thiophen-2-ylmethyl)indol-1-ium-2-yl]ethenyl]-N-methylaniline.
What is the SMILES notation for N-ethyl-4-[(E)-2-[5-fluoro-1,3-dimethyl-3-(thiophen-2-ylmethyl)indol-1-ium-2-yl]ethenyl]-N-methylaniline?
The canonical SMILES for N-ethyl-4-[(E)-2-[5-fluoro-1,3-dimethyl-3-(thiophen-2-ylmethyl)indol-1-ium-2-yl]ethenyl]-N-methylaniline is CCN(C)c1ccc(/C=C/C2=[N+](C)c3ccc(F)cc3C2(C)Cc2cccs2)cc1.
What is the InChIKey of N-ethyl-4-[(E)-2-[5-fluoro-1,3-dimethyl-3-(thiophen-2-ylmethyl)indol-1-ium-2-yl]ethenyl]-N-methylaniline?
The InChIKey is XJSZPDIZSNPJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN2S/c1-5-28(3)21-12-8-19(9-13-21)10-15-25-26(2,18-22-7-6-16-30-22)23-17-20(27)11-14-24(23)29(25)4/h6-17H,5,18H2,1-4H3/q+1.
What are the key properties of N-ethyl-4-[(E)-2-[5-fluoro-1,3-dimethyl-3-(thiophen-2-ylmethyl)indol-1-ium-2-yl]ethenyl]-N-methylaniline?
N-ethyl-4-[(E)-2-[5-fluoro-1,3-dimethyl-3-(thiophen-2-ylmethyl)indol-1-ium-2-yl]ethenyl]-N-methylaniline has a molecular weight of 419.59 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[(E)-2-[5-fluoro-1,3-dimethyl-3-(thiophen-2-ylmethyl)indol-1-ium-2-yl]ethenyl]-N-methylaniline is sourced from PubChem (CID 59010192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).