(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

C41H31ClF3N9O2 — CID 172935893

IUPAC(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
SMILESC=C1CCc2cc(N/N=C(\C#N)C(=O)c3cn(C)c4ccccc34)ccc2N1.Cn1cc(C(=O)/C(C#N)=N/Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C22H19N5O.C19H12ClF3N4O/c1-14-7-8-15-11-16(9-10-19(15)24-14)25-26-20(12-23)22(28)18-13-27(2)21-6-4-3-5-17(18)21;1-27-10-13(12-4-2-3-5-17(12)27)18(28)16(9-24)26-25-11-6-7-15(20)14(8-11)19(21,22)23/h3-6,9-11,13,24-25H,1,7-8H2,2H3;2-8,10,25H,1H3/b26-20+;26-16+
InChIKeyOTZUNEGLXWXTNM-JYTMGYMRSA-N
MW774.21 g/mol
LogP9.25
Rot. Bonds8

About (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

(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 (PubChem CID 172935893) has the molecular formula C41H31ClF3N9O2 and a molecular weight of 774.21 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172935893
Molecular FormulaC41H31ClF3N9O2
Molecular Weight774.21 g/mol
Exact Mass773.22
IUPAC Name(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
SMILESC=C1CCc2cc(N/N=C(\C#N)C(=O)c3cn(C)c4ccccc34)ccc2N1.Cn1cc(C(=O)/C(C#N)=N/Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C22H19N5O.C19H12ClF3N4O/c1-14-7-8-15-11-16(9-10-19(15)24-14)25-26-20(12-23)22(28)18-13-27(2)21-6-4-3-5-17(18)21;1-27-10-13(12-4-2-3-5-17(12)27)18(28)16(9-24)26-25-11-6-7-15(20)14(8-11)19(21,22)23/h3-6,9-11,13,24-25H,1,7-8H2,2H3;2-8,10,25H,1H3/b26-20+;26-16+
InChIKeyOTZUNEGLXWXTNM-JYTMGYMRSA-N
XLogP9.25
TPSA152.39 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500774.21
LogP ≤ 59.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(1E)-N-[3-chloro-5-(trifluoromethyl)anilino]-2-(1-methylindol-3-yl)-2-oxoethanimidoyl cyanide
CID 138490181
(1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(4-cyano-1-methylindol-3-yl)-2-oxoethanimidoyl cyanide
CID 138490182
(1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(5-cyano-1-methylindol-3-yl)-2-oxoethanimidoyl cyanide
CID 138490191
(1E)-2-(1-benzoylindol-3-yl)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethanimidoyl cyanide
CID 138490199
(1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(1,7-dimethylindol-3-yl)-2-oxoethanimidoyl cyanide
CID 138490202
(1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(1-methylindol-3-yl)-2-oxoethanimidoyl cyanide
CID 138490209
(1E)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-(1H-indol-3-yl)-2-oxoethanimidoyl cyanide
CID 138490212
(1E)-N-(4-chloro-3-fluoroanilino)-2-(1-methylindol-3-yl)-2-oxoethanimidoyl cyanide
CID 138490213
(1E)-2-(1-benzylindol-3-yl)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethanimidoyl cyanide
CID 138490215
(1E)-2-(1-benzyl-7-methylindol-3-yl)-N-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethanimidoyl cyanide
CID 138502255
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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1CCc2cc(N/N=C(\C#N)C(=O)c3cn(C)c4ccccc34)ccc2N1.Cn1cc(C(=O)/C(C#N)=N/Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc21.
What is the InChIKey of (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?
The InChIKey is OTZUNEGLXWXTNM-JYTMGYMRSA-N. The full InChI is InChI=1S/C22H19N5O.C19H12ClF3N4O/c1-14-7-8-15-11-16(9-10-19(15)24-14)25-26-20(12-23)22(28)18-13-27(2)21-6-4-3-5-17(18)21;1-27-10-13(12-4-2-3-5-17(12)27)18(28)16(9-24)26-25-11-6-7-15(20)14(8-11)19(21,22)23/h3-6,9-11,13,24-25H,1,7-8H2,2H3;2-8,10,25H,1H3/b26-20+;26-16+.
What are the key properties of (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?
(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 has a molecular weight of 774.21 g/mol, XLogP of 9.25, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 172935893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).