1-chloro-4-methyl-2-(trifluoromethyl)benzene;4-chloro-3-(trifluoromethyl)aniline;N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(1H-indol-3-yl)-2-oxoethanimidoyl cyanide;1H-indole;3-(1H-indol-3-yl)-3-oxopropanenitrile;hydrochloride

C53H38Cl4F9N7O2 — CID 157193151

IUPAC1-chloro-4-methyl-2-(trifluoromethyl)benzene;4-chloro-3-(trifluoromethyl)aniline;N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(1H-indol-3-yl)-2-oxoethanimidoyl cyanide;1H-indole;3-(1H-indol-3-yl)-3-oxopropanenitrile;hydrochloride
SMILESCc1ccc(Cl)c(C(F)(F)F)c1.Cl.N#C/C(=N\Cc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1c[nH]c2ccccc12.N#CCC(=O)c1c[nH]c2ccccc12.Nc1ccc(Cl)c(C(F)(F)F)c1.c1ccc2[nH]ccc2c1
InChIInChI=1S/C19H11ClF3N3O.C11H8N2O.C8H6ClF3.C8H7N.C7H5ClF3N.ClH/c20-15-6-5-11(7-14(15)19(21,22)23)9-25-17(8-24)18(27)13-10-26-16-4-2-1-3-12(13)16;12-6-5-11(14)9-7-13-10-4-2-1-3-8(9)10;1-5-2-3-7(9)6(4-5)8(10,11)12;1-2-4-8-7(3-1)5-6-9-8;8-6-2-1-4(12)3-5(6)7(9,10)11;/h1-7,10,26H,9H2;1-4,7,13H,5H2;2-4H,1H3;1-6,9H;1-3H,12H2;1H/b25-17+;;;;;
InChIKeySBFXQHUCKDWYGL-JPASDVDPSA-N
MW1117.73 g/mol
LogP16.65
Rot. Bonds6

About 1-chloro-4-methyl-2-(trifluoromethyl)benzene;4-chloro-3-(trifluoromethyl)aniline;N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(1H-indol-3-yl)-2-oxoethanimidoyl cyanide;1H-indole;3-(1H-indol-3-yl)-3-oxopropanenitrile;hydrochloride

1-chloro-4-methyl-2-(trifluoromethyl)benzene;4-chloro-3-(trifluoromethyl)aniline;N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(1H-indol-3-yl)-2-oxoethanimidoyl cyanide;1H-indole;3-(1H-indol-3-yl)-3-oxopropanenitrile;hydrochloride (PubChem CID 157193151) has the molecular formula C53H38Cl4F9N7O2 and a molecular weight of 1117.73 g/mol. Its IUPAC name is 1-chloro-4-methyl-2-(trifluoromethyl)benzene;4-chloro-3-(trifluoromethyl)aniline;N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(1H-indol-3-yl)-2-oxoethanimidoyl cyanide;1H-indole;3-(1H-indol-3-yl)-3-oxopropanenitrile;hydrochloride.

Molecular Properties

Compound Name1-chloro-4-methyl-2-(trifluoromethyl)benzene;4-chloro-3-(trifluoromethyl)aniline;N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(1H-indol-3-yl)-2-oxoethanimidoyl cyanide;1H-indole;3-(1H-indol-3-yl)-3-oxopropanenitrile;hydrochloride
PubChem CID157193151
Molecular FormulaC53H38Cl4F9N7O2
Molecular Weight1117.73 g/mol
Exact Mass1115.17
IUPAC Name1-chloro-4-methyl-2-(trifluoromethyl)benzene;4-chloro-3-(trifluoromethyl)aniline;N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(1H-indol-3-yl)-2-oxoethanimidoyl cyanide;1H-indole;3-(1H-indol-3-yl)-3-oxopropanenitrile;hydrochloride
SMILESCc1ccc(Cl)c(C(F)(F)F)c1.Cl.N#C/C(=N\Cc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1c[nH]c2ccccc12.N#CCC(=O)c1c[nH]c2ccccc12.Nc1ccc(Cl)c(C(F)(F)F)c1.c1ccc2[nH]ccc2c1
InChIInChI=1S/C19H11ClF3N3O.C11H8N2O.C8H6ClF3.C8H7N.C7H5ClF3N.ClH/c20-15-6-5-11(7-14(15)19(21,22)23)9-25-17(8-24)18(27)13-10-26-16-4-2-1-3-12(13)16;12-6-5-11(14)9-7-13-10-4-2-1-3-8(9)10;1-5-2-3-7(9)6(4-5)8(10,11)12;1-2-4-8-7(3-1)5-6-9-8;8-6-2-1-4(12)3-5(6)7(9,10)11;/h1-7,10,26H,9H2;1-4,7,13H,5H2;2-4H,1H3;1-6,9H;1-3H,12H2;1H/b25-17+;;;;;
InChIKeySBFXQHUCKDWYGL-JPASDVDPSA-N
XLogP16.65
TPSA167.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001117.73
LogP ≤ 516.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(1H-indole-3-carbonyl)prop-2-enenitrile
CID 118715282
(E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-(6-fluoro-1H-indole-3-carbonyl)prop-2-enenitrile
CID 118715287
N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(1H-indol-3-yl)-2-oxoethanimidoyl cyanide
CID 157193152
bis(1-[4-chloro-1-(cyclohexylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one);1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;cyclohexylmethanol
CID 158382575
2-bromo-1,1,1-trifluoroethane;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(2,2,2-trifluoroethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one
CID 158458015
1-(1H-indol-3-yl)-2-phenyl-2-[3-(trifluoromethyl)anilino]ethanone
CID 159881378
carbanide;ethane;1H-indole;1-indol-1-id-3-ylpropan-1-one;methane;2,2,2-trifluoro-1-indol-1-id-3-ylethanone;2,2,2-trifluoro-1-(1H-indol-3-yl)ethanone;tris(yttrium)
CID 160146066
1-benzylindole;2-(1-benzylindol-3-yl)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-oxoethanimidoyl cyanide;3-(1-benzylindol-3-yl)-3-oxopropanenitrile;1-chloro-4-methyl-2-(trifluoromethyl)benzene;4-chloro-3-(trifluoromethyl)aniline;1H-indole;hydrochloride
CID 160167174
carbanide;ethane;1H-indole;1-indol-1-id-3-ylpropan-1-one;methane;2,2,2-trifluoro-1-indol-1-id-3-ylethanone;2,2,2-trifluoro-1-(1H-indol-3-yl)ethanone;tris(yttrium)
CID 161110264
2-(1-benzoylindol-3-yl)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-oxoethanimidoyl cyanide;3-(1-benzoylindol-3-yl)-3-oxopropanenitrile;1-chloro-4-methyl-2-(trifluoromethyl)benzene;4-chloro-3-(trifluoromethyl)aniline;3-(1H-indol-3-yl)-3-oxopropanenitrile;phosphane;tungsten;hydrochloride
CID 162161294
5-chloro-1H-indole;(5-chloro-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methanone;4-(trifluoromethyl)benzoyl chloride
CID 167710276
(1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(1-methylindol-3-yl)-2-oxoethanimidoyl cyanide;(1E)-N-[(2-methylidene-3,4-dihydro-1H-quinolin-6-yl)amino]-2-(1-methylindol-3-yl)-2-oxoethanimidoyl cyanide
CID 172935893

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methyl-2-(trifluoromethyl)benzene;4-chloro-3-(trifluoromethyl)aniline;N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(1H-indol-3-yl)-2-oxoethanimidoyl cyanide;1H-indole;3-(1H-indol-3-yl)-3-oxopropanenitrile;hydrochloride?
The IUPAC name of 1-chloro-4-methyl-2-(trifluoromethyl)benzene;4-chloro-3-(trifluoromethyl)aniline;N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(1H-indol-3-yl)-2-oxoethanimidoyl cyanide;1H-indole;3-(1H-indol-3-yl)-3-oxopropanenitrile;hydrochloride (CID 157193151) is 1-chloro-4-methyl-2-(trifluoromethyl)benzene;4-chloro-3-(trifluoromethyl)aniline;N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(1H-indol-3-yl)-2-oxoethanimidoyl cyanide;1H-indole;3-(1H-indol-3-yl)-3-oxopropanenitrile;hydrochloride.
What is the SMILES notation for 1-chloro-4-methyl-2-(trifluoromethyl)benzene;4-chloro-3-(trifluoromethyl)aniline;N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(1H-indol-3-yl)-2-oxoethanimidoyl cyanide;1H-indole;3-(1H-indol-3-yl)-3-oxopropanenitrile;hydrochloride?
The canonical SMILES for 1-chloro-4-methyl-2-(trifluoromethyl)benzene;4-chloro-3-(trifluoromethyl)aniline;N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(1H-indol-3-yl)-2-oxoethanimidoyl cyanide;1H-indole;3-(1H-indol-3-yl)-3-oxopropanenitrile;hydrochloride is Cc1ccc(Cl)c(C(F)(F)F)c1.Cl.N#C/C(=N\Cc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1c[nH]c2ccccc12.N#CCC(=O)c1c[nH]c2ccccc12.Nc1ccc(Cl)c(C(F)(F)F)c1.c1ccc2[nH]ccc2c1.
What is the InChIKey of 1-chloro-4-methyl-2-(trifluoromethyl)benzene;4-chloro-3-(trifluoromethyl)aniline;N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(1H-indol-3-yl)-2-oxoethanimidoyl cyanide;1H-indole;3-(1H-indol-3-yl)-3-oxopropanenitrile;hydrochloride?
The InChIKey is SBFXQHUCKDWYGL-JPASDVDPSA-N. The full InChI is InChI=1S/C19H11ClF3N3O.C11H8N2O.C8H6ClF3.C8H7N.C7H5ClF3N.ClH/c20-15-6-5-11(7-14(15)19(21,22)23)9-25-17(8-24)18(27)13-10-26-16-4-2-1-3-12(13)16;12-6-5-11(14)9-7-13-10-4-2-1-3-8(9)10;1-5-2-3-7(9)6(4-5)8(10,11)12;1-2-4-8-7(3-1)5-6-9-8;8-6-2-1-4(12)3-5(6)7(9,10)11;/h1-7,10,26H,9H2;1-4,7,13H,5H2;2-4H,1H3;1-6,9H;1-3H,12H2;1H/b25-17+;;;;;.
What are the key properties of 1-chloro-4-methyl-2-(trifluoromethyl)benzene;4-chloro-3-(trifluoromethyl)aniline;N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(1H-indol-3-yl)-2-oxoethanimidoyl cyanide;1H-indole;3-(1H-indol-3-yl)-3-oxopropanenitrile;hydrochloride?
1-chloro-4-methyl-2-(trifluoromethyl)benzene;4-chloro-3-(trifluoromethyl)aniline;N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(1H-indol-3-yl)-2-oxoethanimidoyl cyanide;1H-indole;3-(1H-indol-3-yl)-3-oxopropanenitrile;hydrochloride has a molecular weight of 1117.73 g/mol, XLogP of 16.65, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methyl-2-(trifluoromethyl)benzene;4-chloro-3-(trifluoromethyl)aniline;N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(1H-indol-3-yl)-2-oxoethanimidoyl cyanide;1H-indole;3-(1H-indol-3-yl)-3-oxopropanenitrile;hydrochloride is sourced from PubChem (CID 157193151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).