N-[(2E)-2-ethenyl-4-(trifluoromethoxy)penta-2,4-dienyl]-5-fluoro-3-phenyl-1H-indole-2-carboxamide

C23H18F4N2O2 — CID 142237632

IUPACN-[(2E)-2-ethenyl-4-(trifluoromethoxy)penta-2,4-dienyl]-5-fluoro-3-phenyl-1H-indole-2-carboxamide
SMILESC=C/C(=C\C(=C)OC(F)(F)F)CNC(=O)c1[nH]c2ccc(F)cc2c1-c1ccccc1
InChIInChI=1S/C23H18F4N2O2/c1-3-15(11-14(2)31-23(25,26)27)13-28-22(30)21-20(16-7-5-4-6-8-16)18-12-17(24)9-10-19(18)29-21/h3-12,29H,1-2,13H2,(H,28,30)/b15-11+
InChIKeyPWHIRQHXTKOKJC-RVDMUPIBSA-N
MW430.40 g/mol
LogP5.87
Rot. Bonds7

About N-[(2E)-2-ethenyl-4-(trifluoromethoxy)penta-2,4-dienyl]-5-fluoro-3-phenyl-1H-indole-2-carboxamide

N-[(2E)-2-ethenyl-4-(trifluoromethoxy)penta-2,4-dienyl]-5-fluoro-3-phenyl-1H-indole-2-carboxamide (PubChem CID 142237632) has the molecular formula C23H18F4N2O2 and a molecular weight of 430.40 g/mol. Its IUPAC name is N-[(2E)-2-ethenyl-4-(trifluoromethoxy)penta-2,4-dienyl]-5-fluoro-3-phenyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2E)-2-ethenyl-4-(trifluoromethoxy)penta-2,4-dienyl]-5-fluoro-3-phenyl-1H-indole-2-carboxamide
PubChem CID142237632
Molecular FormulaC23H18F4N2O2
Molecular Weight430.40 g/mol
Exact Mass430.13
IUPAC NameN-[(2E)-2-ethenyl-4-(trifluoromethoxy)penta-2,4-dienyl]-5-fluoro-3-phenyl-1H-indole-2-carboxamide
SMILESC=C/C(=C\C(=C)OC(F)(F)F)CNC(=O)c1[nH]c2ccc(F)cc2c1-c1ccccc1
InChIInChI=1S/C23H18F4N2O2/c1-3-15(11-14(2)31-23(25,26)27)13-28-22(30)21-20(16-7-5-4-6-8-16)18-12-17(24)9-10-19(18)29-21/h3-12,29H,1-2,13H2,(H,28,30)/b15-11+
InChIKeyPWHIRQHXTKOKJC-RVDMUPIBSA-N
XLogP5.87
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.40
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-3-phenyl-N-[[3-(trifluoromethoxy)phenyl]methyl]-1H-indole-2-carboxamide
CID 21014366
5-fluoro-N-[(2-fluorophenyl)methyl]-3-phenyl-1H-indole-2-carboxamide
CID 21014382
5-fluoro-N-[(3-fluorophenyl)methyl]-3-phenyl-1H-indole-2-carboxamide
CID 21014400
tert-butyl N-[[(1R,2R,3R)-3-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)amino]methyl]-2-hydroxycyclopentyl]methyl]carbamate
CID 175625984
N-[(4-chlorophenyl)methyl]-5-fluoro-3-phenyl-1H-indole-2-carboxamide
CID 21014526
N-[(5-bromo-2-fluorophenyl)methyl]-5-fluoro-3-phenyl-1H-indole-2-carboxamide
CID 21014528
5-fluoro-N-[[3-(hydroxymethyl)-4,5-dimethoxyphenyl]methyl]-3-phenyl-1H-indole-2-carboxamide
CID 58125938
N-[[(3aR,6R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazol-6-yl]methyl]-5-fluoro-3-phenyl-1H-indole-2-carboxamide
CID 175625980
N-[(4-chlorophenyl)methylideneamino]-5-fluoro-3-phenyl-1H-indole-2-carboxamide
CID 70119737
3-(2-fluorophenyl)-1-(5-fluoro-3-phenyl-1H-indol-2-yl)propan-1-one
CID 58125933
[2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126399004
[4-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 126403341

Frequently Asked Questions

What is the IUPAC name of N-[(2E)-2-ethenyl-4-(trifluoromethoxy)penta-2,4-dienyl]-5-fluoro-3-phenyl-1H-indole-2-carboxamide?
The IUPAC name of N-[(2E)-2-ethenyl-4-(trifluoromethoxy)penta-2,4-dienyl]-5-fluoro-3-phenyl-1H-indole-2-carboxamide (CID 142237632) is N-[(2E)-2-ethenyl-4-(trifluoromethoxy)penta-2,4-dienyl]-5-fluoro-3-phenyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2E)-2-ethenyl-4-(trifluoromethoxy)penta-2,4-dienyl]-5-fluoro-3-phenyl-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2E)-2-ethenyl-4-(trifluoromethoxy)penta-2,4-dienyl]-5-fluoro-3-phenyl-1H-indole-2-carboxamide is C=C/C(=C\C(=C)OC(F)(F)F)CNC(=O)c1[nH]c2ccc(F)cc2c1-c1ccccc1.
What is the InChIKey of N-[(2E)-2-ethenyl-4-(trifluoromethoxy)penta-2,4-dienyl]-5-fluoro-3-phenyl-1H-indole-2-carboxamide?
The InChIKey is PWHIRQHXTKOKJC-RVDMUPIBSA-N. The full InChI is InChI=1S/C23H18F4N2O2/c1-3-15(11-14(2)31-23(25,26)27)13-28-22(30)21-20(16-7-5-4-6-8-16)18-12-17(24)9-10-19(18)29-21/h3-12,29H,1-2,13H2,(H,28,30)/b15-11+.
What are the key properties of N-[(2E)-2-ethenyl-4-(trifluoromethoxy)penta-2,4-dienyl]-5-fluoro-3-phenyl-1H-indole-2-carboxamide?
N-[(2E)-2-ethenyl-4-(trifluoromethoxy)penta-2,4-dienyl]-5-fluoro-3-phenyl-1H-indole-2-carboxamide has a molecular weight of 430.40 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-2-ethenyl-4-(trifluoromethoxy)penta-2,4-dienyl]-5-fluoro-3-phenyl-1H-indole-2-carboxamide is sourced from PubChem (CID 142237632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).