(E)-2-cyano-3-[1-[2-(3,5-dimethylphenyl)ethyl]indol-3-yl]prop-2-enoic acid;ethyl (E)-2-cyano-3-[1-[2-(3,5-dimethylphenyl)acetyl]indol-3-yl]prop-2-enoate;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enenitrile;(E)-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile

C93H83F6N9O6 — CID 160937815

IUPAC(E)-2-cyano-3-[1-[2-(3,5-dimethylphenyl)ethyl]indol-3-yl]prop-2-enoic acid;ethyl (E)-2-cyano-3-[1-[2-(3,5-dimethylphenyl)acetyl]indol-3-yl]prop-2-enoate;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enenitrile;(E)-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
SMILESC/C(C#N)=C/c1cn(Cc2cc(C)cc(C(F)(F)F)c2)c2ccccc12.CCOC(=O)/C(C#N)=C/c1cn(C(=O)Cc2cc(C)cc(C)c2)c2ccccc12.Cc1cc(C)cc(CCn2cc(/C=C(\C#N)C(=O)O)c3ccccc32)c1.Cc1cc(Cn2cc(/C=C(\C#N)C(=O)N3CCCCC3)c3ccccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C26H24F3N3O.C24H22N2O3.C22H20N2O2.C21H17F3N2/c1-18-11-19(13-22(12-18)26(27,28)29)16-32-17-21(23-7-3-4-8-24(23)32)14-20(15-30)25(33)31-9-5-2-6-10-31;1-4-29-24(28)19(14-25)13-20-15-26(22-8-6-5-7-21(20)22)23(27)12-18-10-16(2)9-17(3)11-18;1-15-9-16(2)11-17(10-15)7-8-24-14-19(12-18(13-23)22(25)26)20-5-3-4-6-21(20)24;1-14-7-16(10-18(9-14)21(22,23)24)12-26-13-17(8-15(2)11-25)19-5-3-4-6-20(19)26/h3-4,7-8,11-14,17H,2,5-6,9-10,16H2,1H3;5-11,13,15H,4,12H2,1-3H3;3-6,9-12,14H,7-8H2,1-2H3,(H,25,26);3-10,13H,12H2,1-2H3/b20-14+;19-13+;18-12+;15-8-
InChIKeySUCKQDODTXEMLK-ZZIMLSCSSA-N
MW1536.73 g/mol
LogP20.98
Rot. Bonds17

About (E)-2-cyano-3-[1-[2-(3,5-dimethylphenyl)ethyl]indol-3-yl]prop-2-enoic acid;ethyl (E)-2-cyano-3-[1-[2-(3,5-dimethylphenyl)acetyl]indol-3-yl]prop-2-enoate;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enenitrile;(E)-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile

(E)-2-cyano-3-[1-[2-(3,5-dimethylphenyl)ethyl]indol-3-yl]prop-2-enoic acid;ethyl (E)-2-cyano-3-[1-[2-(3,5-dimethylphenyl)acetyl]indol-3-yl]prop-2-enoate;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enenitrile;(E)-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile (PubChem CID 160937815) has the molecular formula C93H83F6N9O6 and a molecular weight of 1536.73 g/mol. Its IUPAC name is (E)-2-cyano-3-[1-[2-(3,5-dimethylphenyl)ethyl]indol-3-yl]prop-2-enoic acid;ethyl (E)-2-cyano-3-[1-[2-(3,5-dimethylphenyl)acetyl]indol-3-yl]prop-2-enoate;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enenitrile;(E)-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-cyano-3-[1-[2-(3,5-dimethylphenyl)ethyl]indol-3-yl]prop-2-enoic acid;ethyl (E)-2-cyano-3-[1-[2-(3,5-dimethylphenyl)acetyl]indol-3-yl]prop-2-enoate;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enenitrile;(E)-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
PubChem CID160937815
Molecular FormulaC93H83F6N9O6
Molecular Weight1536.73 g/mol
Exact Mass1535.64
IUPAC Name(E)-2-cyano-3-[1-[2-(3,5-dimethylphenyl)ethyl]indol-3-yl]prop-2-enoic acid;ethyl (E)-2-cyano-3-[1-[2-(3,5-dimethylphenyl)acetyl]indol-3-yl]prop-2-enoate;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enenitrile;(E)-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
SMILESC/C(C#N)=C/c1cn(Cc2cc(C)cc(C(F)(F)F)c2)c2ccccc12.CCOC(=O)/C(C#N)=C/c1cn(C(=O)Cc2cc(C)cc(C)c2)c2ccccc12.Cc1cc(C)cc(CCn2cc(/C=C(\C#N)C(=O)O)c3ccccc32)c1.Cc1cc(Cn2cc(/C=C(\C#N)C(=O)N3CCCCC3)c3ccccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C26H24F3N3O.C24H22N2O3.C22H20N2O2.C21H17F3N2/c1-18-11-19(13-22(12-18)26(27,28)29)16-32-17-21(23-7-3-4-8-24(23)32)14-20(15-30)25(33)31-9-5-2-6-10-31;1-4-29-24(28)19(14-25)13-20-15-26(22-8-6-5-7-21(20)22)23(27)12-18-10-16(2)9-17(3)11-18;1-15-9-16(2)11-17(10-15)7-8-24-14-19(12-18(13-23)22(25)26)20-5-3-4-6-21(20)24;1-14-7-16(10-18(9-14)21(22,23)24)12-26-13-17(8-15(2)11-25)19-5-3-4-6-20(19)26/h3-4,7-8,11-14,17H,2,5-6,9-10,16H2,1H3;5-11,13,15H,4,12H2,1-3H3;3-6,9-12,14H,7-8H2,1-2H3,(H,25,26);3-10,13H,12H2,1-2H3/b20-14+;19-13+;18-12+;15-8-
InChIKeySUCKQDODTXEMLK-ZZIMLSCSSA-N
XLogP20.98
TPSA215.86 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001536.73
LogP ≤ 520.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (E)-2-cyano-3-[1-[2-(3,5-dimethylphenyl)ethyl]indol-3-yl]prop-2-enoic acid;ethyl (E)-2-cyano-3-[1-[2-(3,5-dimethylphenyl)acetyl]indol-3-yl]prop-2-enoate;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enenitrile;(E)-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[1-[2-(3,5-dimethylphenyl)ethyl]indol-3-yl]prop-2-enoic acid;ethyl (E)-2-cyano-3-[1-[2-(3,5-dimethylphenyl)acetyl]indol-3-yl]prop-2-enoate;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enenitrile;(E)-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-2-cyano-3-[1-[2-(3,5-dimethylphenyl)ethyl]indol-3-yl]prop-2-enoic acid;ethyl (E)-2-cyano-3-[1-[2-(3,5-dimethylphenyl)acetyl]indol-3-yl]prop-2-enoate;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enenitrile;(E)-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile (CID 160937815) is (E)-2-cyano-3-[1-[2-(3,5-dimethylphenyl)ethyl]indol-3-yl]prop-2-enoic acid;ethyl (E)-2-cyano-3-[1-[2-(3,5-dimethylphenyl)acetyl]indol-3-yl]prop-2-enoate;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enenitrile;(E)-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-cyano-3-[1-[2-(3,5-dimethylphenyl)ethyl]indol-3-yl]prop-2-enoic acid;ethyl (E)-2-cyano-3-[1-[2-(3,5-dimethylphenyl)acetyl]indol-3-yl]prop-2-enoate;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enenitrile;(E)-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-cyano-3-[1-[2-(3,5-dimethylphenyl)ethyl]indol-3-yl]prop-2-enoic acid;ethyl (E)-2-cyano-3-[1-[2-(3,5-dimethylphenyl)acetyl]indol-3-yl]prop-2-enoate;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enenitrile;(E)-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile is C/C(C#N)=C/c1cn(Cc2cc(C)cc(C(F)(F)F)c2)c2ccccc12.CCOC(=O)/C(C#N)=C/c1cn(C(=O)Cc2cc(C)cc(C)c2)c2ccccc12.Cc1cc(C)cc(CCn2cc(/C=C(\C#N)C(=O)O)c3ccccc32)c1.Cc1cc(Cn2cc(/C=C(\C#N)C(=O)N3CCCCC3)c3ccccc32)cc(C(F)(F)F)c1.
What is the InChIKey of (E)-2-cyano-3-[1-[2-(3,5-dimethylphenyl)ethyl]indol-3-yl]prop-2-enoic acid;ethyl (E)-2-cyano-3-[1-[2-(3,5-dimethylphenyl)acetyl]indol-3-yl]prop-2-enoate;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enenitrile;(E)-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is SUCKQDODTXEMLK-ZZIMLSCSSA-N. The full InChI is InChI=1S/C26H24F3N3O.C24H22N2O3.C22H20N2O2.C21H17F3N2/c1-18-11-19(13-22(12-18)26(27,28)29)16-32-17-21(23-7-3-4-8-24(23)32)14-20(15-30)25(33)31-9-5-2-6-10-31;1-4-29-24(28)19(14-25)13-20-15-26(22-8-6-5-7-21(20)22)23(27)12-18-10-16(2)9-17(3)11-18;1-15-9-16(2)11-17(10-15)7-8-24-14-19(12-18(13-23)22(25)26)20-5-3-4-6-21(20)24;1-14-7-16(10-18(9-14)21(22,23)24)12-26-13-17(8-15(2)11-25)19-5-3-4-6-20(19)26/h3-4,7-8,11-14,17H,2,5-6,9-10,16H2,1H3;5-11,13,15H,4,12H2,1-3H3;3-6,9-12,14H,7-8H2,1-2H3,(H,25,26);3-10,13H,12H2,1-2H3/b20-14+;19-13+;18-12+;15-8-.
What are the key properties of (E)-2-cyano-3-[1-[2-(3,5-dimethylphenyl)ethyl]indol-3-yl]prop-2-enoic acid;ethyl (E)-2-cyano-3-[1-[2-(3,5-dimethylphenyl)acetyl]indol-3-yl]prop-2-enoate;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enenitrile;(E)-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile?
(E)-2-cyano-3-[1-[2-(3,5-dimethylphenyl)ethyl]indol-3-yl]prop-2-enoic acid;ethyl (E)-2-cyano-3-[1-[2-(3,5-dimethylphenyl)acetyl]indol-3-yl]prop-2-enoate;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enenitrile;(E)-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 1536.73 g/mol, XLogP of 20.98, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[1-[2-(3,5-dimethylphenyl)ethyl]indol-3-yl]prop-2-enoic acid;ethyl (E)-2-cyano-3-[1-[2-(3,5-dimethylphenyl)acetyl]indol-3-yl]prop-2-enoate;(Z)-2-methyl-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enenitrile;(E)-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 160937815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).