(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)-N-[3-(trifluoromethyl)phenyl]acetamide

C25H23F3N2O — CID 2361087

IUPAC(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCCN1/C(=C/C(=O)Nc2cccc(C(F)(F)F)c2)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C25H23F3N2O/c1-4-30-20-13-12-16-8-5-6-11-19(16)23(20)24(2,3)21(30)15-22(31)29-18-10-7-9-17(14-18)25(26,27)28/h5-15H,4H2,1-3H3,(H,29,31)/b21-15+
InChIKeyUOWCBTCMLDULNZ-RCCKNPSSSA-N
MW424.47 g/mol
LogP6.50
Rot. Bonds3

About (2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)-N-[3-(trifluoromethyl)phenyl]acetamide

(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 2361087) has the molecular formula C25H23F3N2O and a molecular weight of 424.47 g/mol. Its IUPAC name is (2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID2361087
Molecular FormulaC25H23F3N2O
Molecular Weight424.47 g/mol
Exact Mass424.18
IUPAC Name(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCCN1/C(=C/C(=O)Nc2cccc(C(F)(F)F)c2)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C25H23F3N2O/c1-4-30-20-13-12-16-8-5-6-11-19(16)23(20)24(2,3)21(30)15-22(31)29-18-10-7-9-17(14-18)25(26,27)28/h5-15H,4H2,1-3H3,(H,29,31)/b21-15+
InChIKeyUOWCBTCMLDULNZ-RCCKNPSSSA-N
XLogP6.50
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.47
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)-N-[3-(trifluoromethyl)phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2Z)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2361086
(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)-N-methylethanethioamide
CID 2348654
N-[3-(trifluoromethyl)phenyl]hexanamide
CID 4609508
3-[3-(trifluoromethyl)anilino]hex-2-enoic acid
CID 69353361
1-isoquinolin-1-yl-3-[3-(trifluoromethyl)phenyl]urea
CID 56696689
N'-[(2-hydroxynaphthalen-1-yl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 3337739
(E)-4-methyl-N-[3-(trifluoromethyl)phenyl]pent-2-enamide
CID 127125729
N'-(anthracen-9-ylmethylideneamino)-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 5029379
2-ethyl-3-[3-(trifluoromethyl)anilino]but-2-enoic acid
CID 69353363
N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide
CID 5058568
4-phenyl-N-[3-(trifluoromethyl)phenyl]but-2-enamide
CID 57294519
N-ethyl-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 2251553

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of (2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)-N-[3-(trifluoromethyl)phenyl]acetamide (CID 2361087) is (2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for (2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for (2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)-N-[3-(trifluoromethyl)phenyl]acetamide is CCN1/C(=C/C(=O)Nc2cccc(C(F)(F)F)c2)C(C)(C)c2c1ccc1ccccc21.
What is the InChIKey of (2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is UOWCBTCMLDULNZ-RCCKNPSSSA-N. The full InChI is InChI=1S/C25H23F3N2O/c1-4-30-20-13-12-16-8-5-6-11-19(16)23(20)24(2,3)21(30)15-22(31)29-18-10-7-9-17(14-18)25(26,27)28/h5-15H,4H2,1-3H3,(H,29,31)/b21-15+.
What are the key properties of (2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)-N-[3-(trifluoromethyl)phenyl]acetamide?
(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 424.47 g/mol, XLogP of 6.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 2361087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).