2-[(E)-2-[3-ethyl-1,3-dimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]ethenyl]-3,5-dimethoxybenzaldehyde

C24H25F3NO3+ — CID 143522007

IUPAC2-[(E)-2-[3-ethyl-1,3-dimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]ethenyl]-3,5-dimethoxybenzaldehyde
SMILESCCC1(C)C(/C=C/c2c(C=O)cc(OC)cc2OC)=[N+](C)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C24H25F3NO3/c1-6-23(2)19-12-16(24(25,26)27)7-9-20(19)28(3)22(23)10-8-18-15(14-29)11-17(30-4)13-21(18)31-5/h7-14H,6H2,1-5H3/q+1/b10-8+
InChIKeyOBTJCAUXDJQNNV-CSKARUKUSA-N
MW432.46 g/mol
LogP5.64
Rot. Bonds6

About 2-[(E)-2-[3-ethyl-1,3-dimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]ethenyl]-3,5-dimethoxybenzaldehyde

2-[(E)-2-[3-ethyl-1,3-dimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]ethenyl]-3,5-dimethoxybenzaldehyde (PubChem CID 143522007) has the molecular formula C24H25F3NO3+ and a molecular weight of 432.46 g/mol. Its IUPAC name is 2-[(E)-2-[3-ethyl-1,3-dimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]ethenyl]-3,5-dimethoxybenzaldehyde.

Molecular Properties

Compound Name2-[(E)-2-[3-ethyl-1,3-dimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]ethenyl]-3,5-dimethoxybenzaldehyde
PubChem CID143522007
Molecular FormulaC24H25F3NO3+
Molecular Weight432.46 g/mol
Exact Mass432.18
IUPAC Name2-[(E)-2-[3-ethyl-1,3-dimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]ethenyl]-3,5-dimethoxybenzaldehyde
SMILESCCC1(C)C(/C=C/c2c(C=O)cc(OC)cc2OC)=[N+](C)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C24H25F3NO3/c1-6-23(2)19-12-16(24(25,26)27)7-9-20(19)28(3)22(23)10-8-18-15(14-29)11-17(30-4)13-21(18)31-5/h7-14H,6H2,1-5H3/q+1/b10-8+
InChIKeyOBTJCAUXDJQNNV-CSKARUKUSA-N
XLogP5.64
TPSA38.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.46
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[3-ethyl-1,3-dimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]ethenyl]-3,5-dimethoxybenzaldehyde?
The IUPAC name of 2-[(E)-2-[3-ethyl-1,3-dimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]ethenyl]-3,5-dimethoxybenzaldehyde (CID 143522007) is 2-[(E)-2-[3-ethyl-1,3-dimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]ethenyl]-3,5-dimethoxybenzaldehyde.
What is the SMILES notation for 2-[(E)-2-[3-ethyl-1,3-dimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]ethenyl]-3,5-dimethoxybenzaldehyde?
The canonical SMILES for 2-[(E)-2-[3-ethyl-1,3-dimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]ethenyl]-3,5-dimethoxybenzaldehyde is CCC1(C)C(/C=C/c2c(C=O)cc(OC)cc2OC)=[N+](C)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 2-[(E)-2-[3-ethyl-1,3-dimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]ethenyl]-3,5-dimethoxybenzaldehyde?
The InChIKey is OBTJCAUXDJQNNV-CSKARUKUSA-N. The full InChI is InChI=1S/C24H25F3NO3/c1-6-23(2)19-12-16(24(25,26)27)7-9-20(19)28(3)22(23)10-8-18-15(14-29)11-17(30-4)13-21(18)31-5/h7-14H,6H2,1-5H3/q+1/b10-8+.
What are the key properties of 2-[(E)-2-[3-ethyl-1,3-dimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]ethenyl]-3,5-dimethoxybenzaldehyde?
2-[(E)-2-[3-ethyl-1,3-dimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]ethenyl]-3,5-dimethoxybenzaldehyde has a molecular weight of 432.46 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[3-ethyl-1,3-dimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]ethenyl]-3,5-dimethoxybenzaldehyde is sourced from PubChem (CID 143522007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).