1-[(2E,4Z)-5-[[3-(trifluoromethyl)phenyl]methyl]hepta-2,4,6-trien-3-yl]-2,3-dihydroindole-4-carboxamide

C24H23F3N2O — CID 122662613

IUPAC1-[(2E,4Z)-5-[[3-(trifluoromethyl)phenyl]methyl]hepta-2,4,6-trien-3-yl]-2,3-dihydroindole-4-carboxamide
SMILESC=C/C(=C\C(=C/C)N1CCc2c(C(N)=O)cccc21)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H23F3N2O/c1-3-16(13-17-7-5-8-18(14-17)24(25,26)27)15-19(4-2)29-12-11-20-21(23(28)30)9-6-10-22(20)29/h3-10,14-15H,1,11-13H2,2H3,(H2,28,30)/b16-15+,19-4+
InChIKeyZIZXTUDGBQZRLO-ZZGJTKNDSA-N
MW412.46 g/mol
LogP5.43
Rot. Bonds6

About 1-[(2E,4Z)-5-[[3-(trifluoromethyl)phenyl]methyl]hepta-2,4,6-trien-3-yl]-2,3-dihydroindole-4-carboxamide

1-[(2E,4Z)-5-[[3-(trifluoromethyl)phenyl]methyl]hepta-2,4,6-trien-3-yl]-2,3-dihydroindole-4-carboxamide (PubChem CID 122662613) has the molecular formula C24H23F3N2O and a molecular weight of 412.46 g/mol. Its IUPAC name is 1-[(2E,4Z)-5-[[3-(trifluoromethyl)phenyl]methyl]hepta-2,4,6-trien-3-yl]-2,3-dihydroindole-4-carboxamide.

Molecular Properties

Compound Name1-[(2E,4Z)-5-[[3-(trifluoromethyl)phenyl]methyl]hepta-2,4,6-trien-3-yl]-2,3-dihydroindole-4-carboxamide
PubChem CID122662613
Molecular FormulaC24H23F3N2O
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name1-[(2E,4Z)-5-[[3-(trifluoromethyl)phenyl]methyl]hepta-2,4,6-trien-3-yl]-2,3-dihydroindole-4-carboxamide
SMILESC=C/C(=C\C(=C/C)N1CCc2c(C(N)=O)cccc21)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H23F3N2O/c1-3-16(13-17-7-5-8-18(14-17)24(25,26)27)15-19(4-2)29-12-11-20-21(23(28)30)9-6-10-22(20)29/h3-10,14-15H,1,11-13H2,2H3,(H2,28,30)/b16-15+,19-4+
InChIKeyZIZXTUDGBQZRLO-ZZGJTKNDSA-N
XLogP5.43
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.46
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4Z)-5-[[3-(trifluoromethyl)phenyl]methyl]hepta-2,4,6-trien-3-yl]-2,3-dihydroindole-4-carboxamide?
The IUPAC name of 1-[(2E,4Z)-5-[[3-(trifluoromethyl)phenyl]methyl]hepta-2,4,6-trien-3-yl]-2,3-dihydroindole-4-carboxamide (CID 122662613) is 1-[(2E,4Z)-5-[[3-(trifluoromethyl)phenyl]methyl]hepta-2,4,6-trien-3-yl]-2,3-dihydroindole-4-carboxamide.
What is the SMILES notation for 1-[(2E,4Z)-5-[[3-(trifluoromethyl)phenyl]methyl]hepta-2,4,6-trien-3-yl]-2,3-dihydroindole-4-carboxamide?
The canonical SMILES for 1-[(2E,4Z)-5-[[3-(trifluoromethyl)phenyl]methyl]hepta-2,4,6-trien-3-yl]-2,3-dihydroindole-4-carboxamide is C=C/C(=C\C(=C/C)N1CCc2c(C(N)=O)cccc21)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[(2E,4Z)-5-[[3-(trifluoromethyl)phenyl]methyl]hepta-2,4,6-trien-3-yl]-2,3-dihydroindole-4-carboxamide?
The InChIKey is ZIZXTUDGBQZRLO-ZZGJTKNDSA-N. The full InChI is InChI=1S/C24H23F3N2O/c1-3-16(13-17-7-5-8-18(14-17)24(25,26)27)15-19(4-2)29-12-11-20-21(23(28)30)9-6-10-22(20)29/h3-10,14-15H,1,11-13H2,2H3,(H2,28,30)/b16-15+,19-4+.
What are the key properties of 1-[(2E,4Z)-5-[[3-(trifluoromethyl)phenyl]methyl]hepta-2,4,6-trien-3-yl]-2,3-dihydroindole-4-carboxamide?
1-[(2E,4Z)-5-[[3-(trifluoromethyl)phenyl]methyl]hepta-2,4,6-trien-3-yl]-2,3-dihydroindole-4-carboxamide has a molecular weight of 412.46 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4Z)-5-[[3-(trifluoromethyl)phenyl]methyl]hepta-2,4,6-trien-3-yl]-2,3-dihydroindole-4-carboxamide is sourced from PubChem (CID 122662613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).