N-[(E)-1H-indol-3-ylmethylideneamino]-2-(trifluoromethoxy)benzamide

C17H12F3N3O2 — CID 135804189

IUPACN-[(E)-1H-indol-3-ylmethylideneamino]-2-(trifluoromethoxy)benzamide
SMILESO=C(N/N=C/c1c[nH]c2ccccc12)c1ccccc1OC(F)(F)F
InChIInChI=1S/C17H12F3N3O2/c18-17(19,20)25-15-8-4-2-6-13(15)16(24)23-22-10-11-9-21-14-7-3-1-5-12(11)14/h1-10,21H,(H,23,24)/b22-10+
InChIKeyDETUBOKHNDXYTG-LSHDLFTRSA-N
MW347.30 g/mol
LogP3.83
Rot. Bonds4

About N-[(E)-1H-indol-3-ylmethylideneamino]-2-(trifluoromethoxy)benzamide

N-[(E)-1H-indol-3-ylmethylideneamino]-2-(trifluoromethoxy)benzamide (PubChem CID 135804189) has the molecular formula C17H12F3N3O2 and a molecular weight of 347.30 g/mol. Its IUPAC name is N-[(E)-1H-indol-3-ylmethylideneamino]-2-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(E)-1H-indol-3-ylmethylideneamino]-2-(trifluoromethoxy)benzamide
PubChem CID135804189
Molecular FormulaC17H12F3N3O2
Molecular Weight347.30 g/mol
Exact Mass347.09
IUPAC NameN-[(E)-1H-indol-3-ylmethylideneamino]-2-(trifluoromethoxy)benzamide
SMILESO=C(N/N=C/c1c[nH]c2ccccc12)c1ccccc1OC(F)(F)F
InChIInChI=1S/C17H12F3N3O2/c18-17(19,20)25-15-8-4-2-6-13(15)16(24)23-22-10-11-9-21-14-7-3-1-5-12(11)14/h1-10,21H,(H,23,24)/b22-10+
InChIKeyDETUBOKHNDXYTG-LSHDLFTRSA-N
XLogP3.83
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 53.83
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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Related Compounds

N-(1H-indol-3-ylmethylideneamino)-2-propan-2-yloxybenzamide
CID 5001701
2-fluoro-N-[(E)-1H-indol-3-ylmethylideneamino]benzamide
CID 135683096
N-(1H-indol-3-ylmethylideneamino)benzamide
CID 678357
5-N-[(E)-1H-indol-3-ylmethylideneamino]-2-N-[(Z)-1H-indol-3-ylmethylideneamino]furan-2,5-dicarboxamide
CID 135782076
2-benzamido-N-[(E)-1H-indol-3-ylmethylideneamino]benzamide
CID 135479703
N-(1H-indol-3-ylmethylideneamino)-N'-[(E)-1H-indol-3-ylmethylideneamino]oxamide
CID 135810504
N-[(E)-1H-indol-3-ylmethylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 135715615
N-[(E)-1H-indol-3-ylmethylideneamino]-1-benzothiophene-3-carboxamide
CID 135647349
3-N,5-N-bis[(E)-1H-indol-3-ylmethylideneamino]-2,6-dimethylpyridine-3,5-dicarboxamide
CID 135606906
5-bromo-2-hydroxy-N-[(Z)-1H-indol-3-ylmethylideneamino]benzamide
CID 136711415
4-amino-N-[(Z)-1H-indol-3-ylmethylideneamino]benzamide
CID 136851986
N-(1H-indol-3-ylmethylideneamino)pyridine-4-carboxamide
CID 5488

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1H-indol-3-ylmethylideneamino]-2-(trifluoromethoxy)benzamide?
The IUPAC name of N-[(E)-1H-indol-3-ylmethylideneamino]-2-(trifluoromethoxy)benzamide (CID 135804189) is N-[(E)-1H-indol-3-ylmethylideneamino]-2-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[(E)-1H-indol-3-ylmethylideneamino]-2-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[(E)-1H-indol-3-ylmethylideneamino]-2-(trifluoromethoxy)benzamide is O=C(N/N=C/c1c[nH]c2ccccc12)c1ccccc1OC(F)(F)F.
What is the InChIKey of N-[(E)-1H-indol-3-ylmethylideneamino]-2-(trifluoromethoxy)benzamide?
The InChIKey is DETUBOKHNDXYTG-LSHDLFTRSA-N. The full InChI is InChI=1S/C17H12F3N3O2/c18-17(19,20)25-15-8-4-2-6-13(15)16(24)23-22-10-11-9-21-14-7-3-1-5-12(11)14/h1-10,21H,(H,23,24)/b22-10+.
What are the key properties of N-[(E)-1H-indol-3-ylmethylideneamino]-2-(trifluoromethoxy)benzamide?
N-[(E)-1H-indol-3-ylmethylideneamino]-2-(trifluoromethoxy)benzamide has a molecular weight of 347.30 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1H-indol-3-ylmethylideneamino]-2-(trifluoromethoxy)benzamide is sourced from PubChem (CID 135804189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).