N-(2-cyanoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1H-indol-7-yl]benzamide

C26H20F3N3O — CID 59193739

IUPACN-(2-cyanoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1H-indol-7-yl]benzamide
SMILESN#CCCNC(=O)c1cccc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)[nH]c23)c1
InChIInChI=1S/C26H20F3N3O/c27-26(28,29)21-9-1-5-17(13-21)14-22-16-19-7-3-10-23(24(19)32-22)18-6-2-8-20(15-18)25(33)31-12-4-11-30/h1-3,5-10,13,15-16,32H,4,12,14H2,(H,31,33)
InChIKeyOQTXYYMNZDADOO-UHFFFAOYSA-N
MW447.46 g/mol
LogP6.09
Rot. Bonds6

About N-(2-cyanoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1H-indol-7-yl]benzamide

N-(2-cyanoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1H-indol-7-yl]benzamide (PubChem CID 59193739) has the molecular formula C26H20F3N3O and a molecular weight of 447.46 g/mol. Its IUPAC name is N-(2-cyanoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1H-indol-7-yl]benzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1H-indol-7-yl]benzamide
PubChem CID59193739
Molecular FormulaC26H20F3N3O
Molecular Weight447.46 g/mol
Exact Mass447.16
IUPAC NameN-(2-cyanoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1H-indol-7-yl]benzamide
SMILESN#CCCNC(=O)c1cccc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)[nH]c23)c1
InChIInChI=1S/C26H20F3N3O/c27-26(28,29)21-9-1-5-17(13-21)14-22-16-19-7-3-10-23(24(19)32-22)18-6-2-8-20(15-18)25(33)31-12-4-11-30/h1-3,5-10,13,15-16,32H,4,12,14H2,(H,31,33)
InChIKeyOQTXYYMNZDADOO-UHFFFAOYSA-N
XLogP6.09
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.46
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(2-cyanoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1H-indol-7-yl]benzamide 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

N-(2-cyanoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide
CID 59193751
N-(2-cyanoethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]benzamide
CID 59194004
N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
CID 59194084
N-(2-cyanoethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzamide;3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid
CID 87301679
methyl 2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoyl]amino]acetate
CID 59193803
3-[3-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
CID 59194094
N-(2-methoxyethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
CID 59194046
3-[4-(hydroxycarbamoyl)phenyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 91058519
N-[2-(methanesulfonamido)ethyl]-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide
CID 59194056
3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-4-yl]benzoic acid
CID 68549695
N-(2-hydroxyethyl)-3-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]-2-pyridinyl]benzamide
CID 58103508
N-(2-cyanoethyl)-3-(4-nitrophenyl)benzamide
CID 11822549

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1H-indol-7-yl]benzamide?
The IUPAC name of N-(2-cyanoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1H-indol-7-yl]benzamide (CID 59193739) is N-(2-cyanoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1H-indol-7-yl]benzamide.
What is the SMILES notation for N-(2-cyanoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1H-indol-7-yl]benzamide?
The canonical SMILES for N-(2-cyanoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1H-indol-7-yl]benzamide is N#CCCNC(=O)c1cccc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)[nH]c23)c1.
What is the InChIKey of N-(2-cyanoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1H-indol-7-yl]benzamide?
The InChIKey is OQTXYYMNZDADOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O/c27-26(28,29)21-9-1-5-17(13-21)14-22-16-19-7-3-10-23(24(19)32-22)18-6-2-8-20(15-18)25(33)31-12-4-11-30/h1-3,5-10,13,15-16,32H,4,12,14H2,(H,31,33).
What are the key properties of N-(2-cyanoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1H-indol-7-yl]benzamide?
N-(2-cyanoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1H-indol-7-yl]benzamide has a molecular weight of 447.46 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1H-indol-7-yl]benzamide is sourced from PubChem (CID 59193739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).