1,3-dimethyl-3-prop-2-enyl-2-[(E)-2-thiophen-2-ylethenyl]-5-(trifluoromethyl)indol-1-ium

C20H19F3NS+ — CID 89076274

IUPAC1,3-dimethyl-3-prop-2-enyl-2-[(E)-2-thiophen-2-ylethenyl]-5-(trifluoromethyl)indol-1-ium
SMILESC=CCC1(C)C(/C=C/c2cccs2)=[N+](C)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C20H19F3NS/c1-4-11-19(2)16-13-14(20(21,22)23)7-9-17(16)24(3)18(19)10-8-15-6-5-12-25-15/h4-10,12-13H,1,11H2,2-3H3/q+1/b10-8+
InChIKeyZUNNGPNEQMQZMN-CSKARUKUSA-N
MW362.44 g/mol
LogP6.04
Rot. Bonds4

About 1,3-dimethyl-3-prop-2-enyl-2-[(E)-2-thiophen-2-ylethenyl]-5-(trifluoromethyl)indol-1-ium

1,3-dimethyl-3-prop-2-enyl-2-[(E)-2-thiophen-2-ylethenyl]-5-(trifluoromethyl)indol-1-ium (PubChem CID 89076274) has the molecular formula C20H19F3NS+ and a molecular weight of 362.44 g/mol. Its IUPAC name is 1,3-dimethyl-3-prop-2-enyl-2-[(E)-2-thiophen-2-ylethenyl]-5-(trifluoromethyl)indol-1-ium.

Molecular Properties

Compound Name1,3-dimethyl-3-prop-2-enyl-2-[(E)-2-thiophen-2-ylethenyl]-5-(trifluoromethyl)indol-1-ium
PubChem CID89076274
Molecular FormulaC20H19F3NS+
Molecular Weight362.44 g/mol
Exact Mass362.12
IUPAC Name1,3-dimethyl-3-prop-2-enyl-2-[(E)-2-thiophen-2-ylethenyl]-5-(trifluoromethyl)indol-1-ium
SMILESC=CCC1(C)C(/C=C/c2cccs2)=[N+](C)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C20H19F3NS/c1-4-11-19(2)16-13-14(20(21,22)23)7-9-17(16)24(3)18(19)10-8-15-6-5-12-25-15/h4-10,12-13H,1,11H2,2-3H3/q+1/b10-8+
InChIKeyZUNNGPNEQMQZMN-CSKARUKUSA-N
XLogP6.04
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.44
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-3-prop-2-enyl-2-[(E)-2-thiophen-2-ylethenyl]-5-(trifluoromethyl)indol-1-ium?
The IUPAC name of 1,3-dimethyl-3-prop-2-enyl-2-[(E)-2-thiophen-2-ylethenyl]-5-(trifluoromethyl)indol-1-ium (CID 89076274) is 1,3-dimethyl-3-prop-2-enyl-2-[(E)-2-thiophen-2-ylethenyl]-5-(trifluoromethyl)indol-1-ium.
What is the SMILES notation for 1,3-dimethyl-3-prop-2-enyl-2-[(E)-2-thiophen-2-ylethenyl]-5-(trifluoromethyl)indol-1-ium?
The canonical SMILES for 1,3-dimethyl-3-prop-2-enyl-2-[(E)-2-thiophen-2-ylethenyl]-5-(trifluoromethyl)indol-1-ium is C=CCC1(C)C(/C=C/c2cccs2)=[N+](C)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 1,3-dimethyl-3-prop-2-enyl-2-[(E)-2-thiophen-2-ylethenyl]-5-(trifluoromethyl)indol-1-ium?
The InChIKey is ZUNNGPNEQMQZMN-CSKARUKUSA-N. The full InChI is InChI=1S/C20H19F3NS/c1-4-11-19(2)16-13-14(20(21,22)23)7-9-17(16)24(3)18(19)10-8-15-6-5-12-25-15/h4-10,12-13H,1,11H2,2-3H3/q+1/b10-8+.
What are the key properties of 1,3-dimethyl-3-prop-2-enyl-2-[(E)-2-thiophen-2-ylethenyl]-5-(trifluoromethyl)indol-1-ium?
1,3-dimethyl-3-prop-2-enyl-2-[(E)-2-thiophen-2-ylethenyl]-5-(trifluoromethyl)indol-1-ium has a molecular weight of 362.44 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-3-prop-2-enyl-2-[(E)-2-thiophen-2-ylethenyl]-5-(trifluoromethyl)indol-1-ium is sourced from PubChem (CID 89076274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).