3-phenyl-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1H-indole-2-carboxamide

C23H16F3N3O2 — CID 10159306

IUPAC3-phenyl-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1H-indole-2-carboxamide
SMILESO=C(N/N=C/c1ccc(OC(F)(F)F)cc1)c1[nH]c2ccccc2c1-c1ccccc1
InChIInChI=1S/C23H16F3N3O2/c24-23(25,26)31-17-12-10-15(11-13-17)14-27-29-22(30)21-20(16-6-2-1-3-7-16)18-8-4-5-9-19(18)28-21/h1-14,28H,(H,29,30)/b27-14+
InChIKeyDRTLFQWPPIPGLI-MZJWZYIUSA-N
MW423.39 g/mol
LogP5.50
Rot. Bonds5

About 3-phenyl-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1H-indole-2-carboxamide

3-phenyl-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1H-indole-2-carboxamide (PubChem CID 10159306) has the molecular formula C23H16F3N3O2 and a molecular weight of 423.39 g/mol. Its IUPAC name is 3-phenyl-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name3-phenyl-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1H-indole-2-carboxamide
PubChem CID10159306
Molecular FormulaC23H16F3N3O2
Molecular Weight423.39 g/mol
Exact Mass423.12
IUPAC Name3-phenyl-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1H-indole-2-carboxamide
SMILESO=C(N/N=C/c1ccc(OC(F)(F)F)cc1)c1[nH]c2ccccc2c1-c1ccccc1
InChIInChI=1S/C23H16F3N3O2/c24-23(25,26)31-17-12-10-15(11-13-17)14-27-29-22(30)21-20(16-6-2-1-3-7-16)18-8-4-5-9-19(18)28-21/h1-14,28H,(H,29,30)/b27-14+
InChIKeyDRTLFQWPPIPGLI-MZJWZYIUSA-N
XLogP5.50
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.39
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1H-indole-2-carboxamide?
The IUPAC name of 3-phenyl-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1H-indole-2-carboxamide (CID 10159306) is 3-phenyl-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1H-indole-2-carboxamide.
What is the SMILES notation for 3-phenyl-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1H-indole-2-carboxamide?
The canonical SMILES for 3-phenyl-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1H-indole-2-carboxamide is O=C(N/N=C/c1ccc(OC(F)(F)F)cc1)c1[nH]c2ccccc2c1-c1ccccc1.
What is the InChIKey of 3-phenyl-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1H-indole-2-carboxamide?
The InChIKey is DRTLFQWPPIPGLI-MZJWZYIUSA-N. The full InChI is InChI=1S/C23H16F3N3O2/c24-23(25,26)31-17-12-10-15(11-13-17)14-27-29-22(30)21-20(16-6-2-1-3-7-16)18-8-4-5-9-19(18)28-21/h1-14,28H,(H,29,30)/b27-14+.
What are the key properties of 3-phenyl-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1H-indole-2-carboxamide?
3-phenyl-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1H-indole-2-carboxamide has a molecular weight of 423.39 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1H-indole-2-carboxamide is sourced from PubChem (CID 10159306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).