Methyl 5-(benzhydrylideneamino)-3-cyano-4-(methylidene-lambda3-bromanyl)-1-(2,2,2-trifluoroethyl)indole-6-carboxylate

C27H19BrF3N3O2 — CID 171819903

IUPACmethyl 5-(benzhydrylideneamino)-3-cyano-4-(methylidene-lambda3-bromanyl)-1-(2,2,2-trifluoroethyl)indole-6-carboxylate
SMILESCOC(=O)C1=CC2=C(C(=CN2CC(F)(F)F)C#N)C(=C1N=C(C3=CC=CC=C3)C4=CC=CC=C4)Br=C
InChIInChI=1S/C27H19BrF3N3O2/c1-28-23-22-19(14-32)15-34(16-27(29,30)31)21(22)13-20(26(35)36-2)25(23)33-24(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-13,15H,1,16H2,2H3
InChIKeyWYHRAMLNCHCCNN-UHFFFAOYSA-N
MW554.40 g/mol
LogP7.10
Rot. Bonds7

About Methyl 5-(benzhydrylideneamino)-3-cyano-4-(methylidene-lambda3-bromanyl)-1-(2,2,2-trifluoroethyl)indole-6-carboxylate

Methyl 5-(benzhydrylideneamino)-3-cyano-4-(methylidene-lambda3-bromanyl)-1-(2,2,2-trifluoroethyl)indole-6-carboxylate (PubChem CID 171819903) has the molecular formula C27H19BrF3N3O2 and a molecular weight of 554.40 g/mol. Its IUPAC name is methyl 5-(benzhydrylideneamino)-3-cyano-4-(methylidene-lambda3-bromanyl)-1-(2,2,2-trifluoroethyl)indole-6-carboxylate.

Molecular Properties

Compound NameMethyl 5-(benzhydrylideneamino)-3-cyano-4-(methylidene-lambda3-bromanyl)-1-(2,2,2-trifluoroethyl)indole-6-carboxylate
PubChem CID171819903
Molecular FormulaC27H19BrF3N3O2
Molecular Weight554.40 g/mol
Exact Mass553.06
IUPAC Namemethyl 5-(benzhydrylideneamino)-3-cyano-4-(methylidene-lambda3-bromanyl)-1-(2,2,2-trifluoroethyl)indole-6-carboxylate
SMILESCOC(=O)C1=CC2=C(C(=CN2CC(F)(F)F)C#N)C(=C1N=C(C3=CC=CC=C3)C4=CC=CC=C4)Br=C
InChIInChI=1S/C27H19BrF3N3O2/c1-28-23-22-19(14-32)15-34(16-27(29,30)31)21(22)13-20(26(35)36-2)25(23)33-24(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-13,15H,1,16H2,2H3
InChIKeyWYHRAMLNCHCCNN-UHFFFAOYSA-N
XLogP7.10
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity853

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.40
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of Methyl 5-(benzhydrylideneamino)-3-cyano-4-(methylidene-lambda3-bromanyl)-1-(2,2,2-trifluoroethyl)indole-6-carboxylate?
The IUPAC name of Methyl 5-(benzhydrylideneamino)-3-cyano-4-(methylidene-lambda3-bromanyl)-1-(2,2,2-trifluoroethyl)indole-6-carboxylate (CID 171819903) is methyl 5-(benzhydrylideneamino)-3-cyano-4-(methylidene-lambda3-bromanyl)-1-(2,2,2-trifluoroethyl)indole-6-carboxylate.
What is the SMILES notation for Methyl 5-(benzhydrylideneamino)-3-cyano-4-(methylidene-lambda3-bromanyl)-1-(2,2,2-trifluoroethyl)indole-6-carboxylate?
The canonical SMILES for Methyl 5-(benzhydrylideneamino)-3-cyano-4-(methylidene-lambda3-bromanyl)-1-(2,2,2-trifluoroethyl)indole-6-carboxylate is COC(=O)C1=CC2=C(C(=CN2CC(F)(F)F)C#N)C(=C1N=C(C3=CC=CC=C3)C4=CC=CC=C4)Br=C.
What is the InChIKey of Methyl 5-(benzhydrylideneamino)-3-cyano-4-(methylidene-lambda3-bromanyl)-1-(2,2,2-trifluoroethyl)indole-6-carboxylate?
The InChIKey is WYHRAMLNCHCCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BrF3N3O2/c1-28-23-22-19(14-32)15-34(16-27(29,30)31)21(22)13-20(26(35)36-2)25(23)33-24(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-13,15H,1,16H2,2H3.
What are the key properties of Methyl 5-(benzhydrylideneamino)-3-cyano-4-(methylidene-lambda3-bromanyl)-1-(2,2,2-trifluoroethyl)indole-6-carboxylate?
Methyl 5-(benzhydrylideneamino)-3-cyano-4-(methylidene-lambda3-bromanyl)-1-(2,2,2-trifluoroethyl)indole-6-carboxylate has a molecular weight of 554.40 g/mol, XLogP of 7.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 5-(benzhydrylideneamino)-3-cyano-4-(methylidene-lambda3-bromanyl)-1-(2,2,2-trifluoroethyl)indole-6-carboxylate is sourced from PubChem (CID 171819903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).