(E)-2-cyano-3-[1-[(3-fluoro-4-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[(3-fluoro-5-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-(2-methylphenyl)indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;ethyl (E)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoate;(Z)-2-methyl-3-(1-phenylindol-3-yl)prop-2-enenitrile

C118H92F2N12O10 — CID 159532339

IUPAC(E)-2-cyano-3-[1-[(3-fluoro-4-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[(3-fluoro-5-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-(2-methylphenyl)indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;ethyl (E)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoate;(Z)-2-methyl-3-(1-phenylindol-3-yl)prop-2-enenitrile
SMILESC/C(C#N)=C/c1cn(-c2ccccc2)c2ccccc12.CCOC(=O)/C(C#N)=C/c1cn(Cc2ccccc2)c2ccccc12.Cc1cc(F)cc(Cn2cc(/C=C(\C#N)C(=O)O)c3ccccc32)c1.Cc1ccc(Cn2cc(/C=C(\C#N)C(=O)O)c3ccccc32)cc1.Cc1ccc(Cn2cc(/C=C(\C#N)C(=O)O)c3ccccc32)cc1F.Cc1ccccc1-n1cc(/C=C(\C#N)C(=O)O)c2ccccc21
InChIInChI=1S/C21H18N2O2.2C20H15FN2O2.C20H16N2O2.C19H14N2O2.C18H14N2/c1-2-25-21(24)17(13-22)12-18-15-23(14-16-8-4-3-5-9-16)20-11-7-6-10-19(18)20;1-13-6-14(8-17(21)7-13)11-23-12-16(9-15(10-22)20(24)25)18-4-2-3-5-19(18)23;1-13-6-7-14(8-18(13)21)11-23-12-16(9-15(10-22)20(24)25)17-4-2-3-5-19(17)23;1-14-6-8-15(9-7-14)12-22-13-17(10-16(11-21)20(23)24)18-4-2-3-5-19(18)22;1-13-6-2-4-8-17(13)21-12-15(10-14(11-20)19(22)23)16-7-3-5-9-18(16)21;1-14(12-19)11-15-13-20(16-7-3-2-4-8-16)18-10-6-5-9-17(15)18/h3-12,15H,2,14H2,1H3;2*2-9,12H,11H2,1H3,(H,24,25);2-10,13H,12H2,1H3,(H,23,24);2-10,12H,1H3,(H,22,23);2-11,13H,1H3/b17-12+;2*15-9+;16-10+;14-10+;14-11-
InChIKeyMDDUJUJVBAVVIA-MJEMFPKSSA-N
MW1876.10 g/mol
LogP24.89
Rot. Bonds22

About (E)-2-cyano-3-[1-[(3-fluoro-4-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[(3-fluoro-5-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-(2-methylphenyl)indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;ethyl (E)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoate;(Z)-2-methyl-3-(1-phenylindol-3-yl)prop-2-enenitrile

(E)-2-cyano-3-[1-[(3-fluoro-4-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[(3-fluoro-5-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-(2-methylphenyl)indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;ethyl (E)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoate;(Z)-2-methyl-3-(1-phenylindol-3-yl)prop-2-enenitrile (PubChem CID 159532339) has the molecular formula C118H92F2N12O10 and a molecular weight of 1876.10 g/mol. Its IUPAC name is (E)-2-cyano-3-[1-[(3-fluoro-4-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[(3-fluoro-5-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-(2-methylphenyl)indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;ethyl (E)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoate;(Z)-2-methyl-3-(1-phenylindol-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-cyano-3-[1-[(3-fluoro-4-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[(3-fluoro-5-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-(2-methylphenyl)indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;ethyl (E)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoate;(Z)-2-methyl-3-(1-phenylindol-3-yl)prop-2-enenitrile
PubChem CID159532339
Molecular FormulaC118H92F2N12O10
Molecular Weight1876.10 g/mol
Exact Mass1874.70
IUPAC Name(E)-2-cyano-3-[1-[(3-fluoro-4-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[(3-fluoro-5-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-(2-methylphenyl)indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;ethyl (E)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoate;(Z)-2-methyl-3-(1-phenylindol-3-yl)prop-2-enenitrile
SMILESC/C(C#N)=C/c1cn(-c2ccccc2)c2ccccc12.CCOC(=O)/C(C#N)=C/c1cn(Cc2ccccc2)c2ccccc12.Cc1cc(F)cc(Cn2cc(/C=C(\C#N)C(=O)O)c3ccccc32)c1.Cc1ccc(Cn2cc(/C=C(\C#N)C(=O)O)c3ccccc32)cc1.Cc1ccc(Cn2cc(/C=C(\C#N)C(=O)O)c3ccccc32)cc1F.Cc1ccccc1-n1cc(/C=C(\C#N)C(=O)O)c2ccccc21
InChIInChI=1S/C21H18N2O2.2C20H15FN2O2.C20H16N2O2.C19H14N2O2.C18H14N2/c1-2-25-21(24)17(13-22)12-18-15-23(14-16-8-4-3-5-9-16)20-11-7-6-10-19(18)20;1-13-6-14(8-17(21)7-13)11-23-12-16(9-15(10-22)20(24)25)18-4-2-3-5-19(18)23;1-13-6-7-14(8-18(13)21)11-23-12-16(9-15(10-22)20(24)25)17-4-2-3-5-19(17)23;1-14-6-8-15(9-7-14)12-22-13-17(10-16(11-21)20(23)24)18-4-2-3-5-19(18)22;1-13-6-2-4-8-17(13)21-12-15(10-14(11-20)19(22)23)16-7-3-5-9-18(16)21;1-14(12-19)11-15-13-20(16-7-3-2-4-8-16)18-10-6-5-9-17(15)18/h3-12,15H,2,14H2,1H3;2*2-9,12H,11H2,1H3,(H,24,25);2-10,13H,12H2,1H3,(H,23,24);2-10,12H,1H3,(H,22,23);2-11,13H,1H3/b17-12+;2*15-9+;16-10+;14-10+;14-11-
InChIKeyMDDUJUJVBAVVIA-MJEMFPKSSA-N
XLogP24.89
TPSA347.82 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001876.10
LogP ≤ 524.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

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-[(3-fluoro-4-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[(3-fluoro-5-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-(2-methylphenyl)indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;ethyl (E)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoate;(Z)-2-methyl-3-(1-phenylindol-3-yl)prop-2-enenitrile with MolForge

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Launch Full Analysis

Related Compounds

prop-2-enyl 3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoate
CID 3249043
(E)-N-benzyl-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 6531095
(E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide
CID 6117816
ethyl (E)-2-cyano-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enoate
CID 6186137
(E)-2-cyano-3-[6-methyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid
CID 159339145
(E)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide
CID 1352689
(E)-2-benzoyl-3-(1-benzylindol-3-yl)prop-2-enenitrile
CID 21381991
(E)-2-cyano-3-[7-fluoro-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid
CID 159109727
(E)-2-cyano-3-[1-(4-methoxyphenyl)indol-3-yl]prop-2-enoic acid
CID 137374797
ethyl 2-[[3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 1181981
(E)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide
CID 126386716
ethyl 5-(1-benzylindol-3-yl)-2-ethylpenta-2,4-dienoate
CID 54300784

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[1-[(3-fluoro-4-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[(3-fluoro-5-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-(2-methylphenyl)indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;ethyl (E)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoate;(Z)-2-methyl-3-(1-phenylindol-3-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-cyano-3-[1-[(3-fluoro-4-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[(3-fluoro-5-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-(2-methylphenyl)indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;ethyl (E)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoate;(Z)-2-methyl-3-(1-phenylindol-3-yl)prop-2-enenitrile (CID 159532339) is (E)-2-cyano-3-[1-[(3-fluoro-4-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[(3-fluoro-5-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-(2-methylphenyl)indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;ethyl (E)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoate;(Z)-2-methyl-3-(1-phenylindol-3-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-cyano-3-[1-[(3-fluoro-4-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[(3-fluoro-5-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-(2-methylphenyl)indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;ethyl (E)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoate;(Z)-2-methyl-3-(1-phenylindol-3-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-cyano-3-[1-[(3-fluoro-4-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[(3-fluoro-5-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-(2-methylphenyl)indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;ethyl (E)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoate;(Z)-2-methyl-3-(1-phenylindol-3-yl)prop-2-enenitrile is C/C(C#N)=C/c1cn(-c2ccccc2)c2ccccc12.CCOC(=O)/C(C#N)=C/c1cn(Cc2ccccc2)c2ccccc12.Cc1cc(F)cc(Cn2cc(/C=C(\C#N)C(=O)O)c3ccccc32)c1.Cc1ccc(Cn2cc(/C=C(\C#N)C(=O)O)c3ccccc32)cc1.Cc1ccc(Cn2cc(/C=C(\C#N)C(=O)O)c3ccccc32)cc1F.Cc1ccccc1-n1cc(/C=C(\C#N)C(=O)O)c2ccccc21.
What is the InChIKey of (E)-2-cyano-3-[1-[(3-fluoro-4-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[(3-fluoro-5-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-(2-methylphenyl)indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;ethyl (E)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoate;(Z)-2-methyl-3-(1-phenylindol-3-yl)prop-2-enenitrile?
The InChIKey is MDDUJUJVBAVVIA-MJEMFPKSSA-N. The full InChI is InChI=1S/C21H18N2O2.2C20H15FN2O2.C20H16N2O2.C19H14N2O2.C18H14N2/c1-2-25-21(24)17(13-22)12-18-15-23(14-16-8-4-3-5-9-16)20-11-7-6-10-19(18)20;1-13-6-14(8-17(21)7-13)11-23-12-16(9-15(10-22)20(24)25)18-4-2-3-5-19(18)23;1-13-6-7-14(8-18(13)21)11-23-12-16(9-15(10-22)20(24)25)17-4-2-3-5-19(17)23;1-14-6-8-15(9-7-14)12-22-13-17(10-16(11-21)20(23)24)18-4-2-3-5-19(18)22;1-13-6-2-4-8-17(13)21-12-15(10-14(11-20)19(22)23)16-7-3-5-9-18(16)21;1-14(12-19)11-15-13-20(16-7-3-2-4-8-16)18-10-6-5-9-17(15)18/h3-12,15H,2,14H2,1H3;2*2-9,12H,11H2,1H3,(H,24,25);2-10,13H,12H2,1H3,(H,23,24);2-10,12H,1H3,(H,22,23);2-11,13H,1H3/b17-12+;2*15-9+;16-10+;14-10+;14-11-.
What are the key properties of (E)-2-cyano-3-[1-[(3-fluoro-4-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[(3-fluoro-5-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-(2-methylphenyl)indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;ethyl (E)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoate;(Z)-2-methyl-3-(1-phenylindol-3-yl)prop-2-enenitrile?
(E)-2-cyano-3-[1-[(3-fluoro-4-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[(3-fluoro-5-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-(2-methylphenyl)indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;ethyl (E)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoate;(Z)-2-methyl-3-(1-phenylindol-3-yl)prop-2-enenitrile has a molecular weight of 1876.10 g/mol, XLogP of 24.89, 22 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[1-[(3-fluoro-4-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[(3-fluoro-5-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-(2-methylphenyl)indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enoic acid;ethyl (E)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoate;(Z)-2-methyl-3-(1-phenylindol-3-yl)prop-2-enenitrile is sourced from PubChem (CID 159532339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).