methyl 5-(benzhydrylideneamino)-3-cyano-1-(2,2,2-trifluoroethyl)indole-6-carboxylate

C26H18F3N3O2 — CID 171820183

IUPACmethyl 5-(benzhydrylideneamino)-3-cyano-1-(2,2,2-trifluoroethyl)indole-6-carboxylate
SMILESCOC(=O)c1cc2c(cc1N=C(c1ccccc1)c1ccccc1)c(C#N)cn2CC(F)(F)F
InChIInChI=1S/C26H18F3N3O2/c1-34-25(33)21-13-23-20(19(14-30)15-32(23)16-26(27,28)29)12-22(21)31-24(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-13,15H,16H2,1H3
InChIKeyGWJIYQNONGXBRQ-UHFFFAOYSA-N
MW461.44 g/mol
LogP6.03
Rot. Bonds5

About methyl 5-(benzhydrylideneamino)-3-cyano-1-(2,2,2-trifluoroethyl)indole-6-carboxylate

methyl 5-(benzhydrylideneamino)-3-cyano-1-(2,2,2-trifluoroethyl)indole-6-carboxylate (PubChem CID 171820183) has the molecular formula C26H18F3N3O2 and a molecular weight of 461.44 g/mol. Its IUPAC name is methyl 5-(benzhydrylideneamino)-3-cyano-1-(2,2,2-trifluoroethyl)indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-(benzhydrylideneamino)-3-cyano-1-(2,2,2-trifluoroethyl)indole-6-carboxylate
PubChem CID171820183
Molecular FormulaC26H18F3N3O2
Molecular Weight461.44 g/mol
Exact Mass461.14
IUPAC Namemethyl 5-(benzhydrylideneamino)-3-cyano-1-(2,2,2-trifluoroethyl)indole-6-carboxylate
SMILESCOC(=O)c1cc2c(cc1N=C(c1ccccc1)c1ccccc1)c(C#N)cn2CC(F)(F)F
InChIInChI=1S/C26H18F3N3O2/c1-34-25(33)21-13-23-20(19(14-30)15-32(23)16-26(27,28)29)12-22(21)31-24(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-13,15H,16H2,1H3
InChIKeyGWJIYQNONGXBRQ-UHFFFAOYSA-N
XLogP6.03
TPSA67.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.44
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-(3-cyanoindol-1-yl)acetyl]amino]benzoate
CID 46858720
3-cyano-1-ethylindole-6-carboxylic acid
CID 59425917
methyl 3-bromo-1-(2,2,2-trifluoroethyl)indole-5-carboxylate
CID 154814756
4,5-bis(benzhydrylideneamino)benzene-1,2-dicarbonitrile
CID 166638263
methyl 2-cyano-3-ethylbenzoate
CID 129259589
2-(3-methoxycarbonylindol-1-yl)acetic acid
CID 4962452
methyl 3-cyano-4-fluoronaphthalene-1-carboxylate
CID 11806440
2-cyano-3-(trifluoromethyl)benzoic acid;methyl 2-cyano-3-(trifluoromethyl)benzoate
CID 159150897
methyl 3-cyano-5-sulfanyl-2-(trifluoromethyl)benzoate
CID 134647858
methyl 3-cyano-2-fluorobenzoate
CID 91882344
1-(2,2,2-trifluoroacetyl)indole-3-carbonitrile
CID 91689409
methyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134648235

Frequently Asked Questions

What is the IUPAC name of methyl 5-(benzhydrylideneamino)-3-cyano-1-(2,2,2-trifluoroethyl)indole-6-carboxylate?
The IUPAC name of methyl 5-(benzhydrylideneamino)-3-cyano-1-(2,2,2-trifluoroethyl)indole-6-carboxylate (CID 171820183) is methyl 5-(benzhydrylideneamino)-3-cyano-1-(2,2,2-trifluoroethyl)indole-6-carboxylate.
What is the SMILES notation for methyl 5-(benzhydrylideneamino)-3-cyano-1-(2,2,2-trifluoroethyl)indole-6-carboxylate?
The canonical SMILES for methyl 5-(benzhydrylideneamino)-3-cyano-1-(2,2,2-trifluoroethyl)indole-6-carboxylate is COC(=O)c1cc2c(cc1N=C(c1ccccc1)c1ccccc1)c(C#N)cn2CC(F)(F)F.
What is the InChIKey of methyl 5-(benzhydrylideneamino)-3-cyano-1-(2,2,2-trifluoroethyl)indole-6-carboxylate?
The InChIKey is GWJIYQNONGXBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N3O2/c1-34-25(33)21-13-23-20(19(14-30)15-32(23)16-26(27,28)29)12-22(21)31-24(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-13,15H,16H2,1H3.
What are the key properties of methyl 5-(benzhydrylideneamino)-3-cyano-1-(2,2,2-trifluoroethyl)indole-6-carboxylate?
methyl 5-(benzhydrylideneamino)-3-cyano-1-(2,2,2-trifluoroethyl)indole-6-carboxylate has a molecular weight of 461.44 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(benzhydrylideneamino)-3-cyano-1-(2,2,2-trifluoroethyl)indole-6-carboxylate is sourced from PubChem (CID 171820183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).