2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;N-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylmethanesulfonamide;2-[2-[4-(dimethylamino)phenyl]ethynyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-6-hydroxy-2-(2-phenylethynyl)indole-3-carbonitrile;1-ethyl-2-[2-(3-hydroxyphenyl)ethynyl]-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-6-hydroxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile

C142H110F12N18O8S — CID 158663946

About 2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;N-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylmethanesulfonamide;2-[2-[4-(dimethylamino)phenyl]ethynyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-6-hydroxy-2-(2-phenylethynyl)indole-3-carbonitrile;1-ethyl-2-[2-(3-hydroxyphenyl)ethynyl]-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-6-hydroxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile

2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;N-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylmethanesulfonamide;2-[2-[4-(dimethylamino)phenyl]ethynyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-6-hydroxy-2-(2-phenylethynyl)indole-3-carbonitrile;1-ethyl-2-[2-(3-hydroxyphenyl)ethynyl]-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-6-hydroxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile (PubChem CID 158663946) has the molecular formula C142H110F12N18O8S and a molecular weight of 2456.60 g/mol. Its IUPAC name is 2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;N-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylmethanesulfonamide;2-[2-[4-(dimethylamino)phenyl]ethynyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-6-hydroxy-2-(2-phenylethynyl)indole-3-carbonitrile;1-ethyl-2-[2-(3-hydroxyphenyl)ethynyl]-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-6-hydroxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;N-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylmethanesulfonamide;2-[2-[4-(dimethylamino)phenyl]ethynyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-6-hydroxy-2-(2-phenylethynyl)indole-3-carbonitrile;1-ethyl-2-[2-(3-hydroxyphenyl)ethynyl]-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-6-hydroxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile
• PubChem CID: 158663946
• Molecular Formula: C142H110F12N18O8S
• Molecular Weight: 2456.60 g/mol
• Exact Mass: 2454.83
• IUPAC Name: 2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;N-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylmethanesulfonamide;2-[2-[4-(dimethylamino)phenyl]ethynyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-6-hydroxy-2-(2-phenylethynyl)indole-3-carbonitrile;1-ethyl-2-[2-(3-hydroxyphenyl)ethynyl]-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-6-hydroxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile
• SMILES: CCn1c(C#Cc2ccc(C(F)(F)F)cc2)c(C#N)c2ccc(O)cc21.CCn1c(C#Cc2ccc(N(C)C)cc2)c(C#N)c2ccc(C(F)(F)F)cc21.CCn1c(C#Cc2ccc(N(C)S(C)(=O)=O)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccc(N)cc2)c(C#N)c2ccc(C(F)(F)F)cc21.CCn1c(C#Cc2cccc(O)c2)c(C#N)c2ccc(C(F)(F)F)cc21.CCn1c(C#Cc2ccccc2)c(C#N)c2ccc(O)cc21.CCn1c(NC(=O)c2ccccc2)c(C#N)c2ccc(OC)cc21
• InChI: InChI=1S/C22H18F3N3.C22H21N3O3S.C20H14F3N3.2C20H13F3N2O.C19H17N3O2.C19H14N2O/c1-4-28-20(12-7-15-5-9-17(10-6-15)27(2)3)19(14-26)18-11-8-16(13-21(18)28)22(23,24)25;1-5-25-21(20(15-23)19-12-11-18(28-3)14-22(19)25)13-8-16-6-9-17(10-7-16)24(2)29(4,26)27;1-2-26-18(10-5-13-3-7-15(25)8-4-13)17(12-24)16-9-6-14(11-19(16)26)20(21,22)23;1-2-25-18(17(12-24)16-9-8-15(26)11-19(16)25)10-5-13-3-6-14(7-4-13)20(21,22)23;1-2-25-18(9-6-13-4-3-5-15(26)10-13)17(12-24)16-8-7-14(11-19(16)25)20(21,22)23;1-3-22-17-11-14(24-2)9-10-15(17)16(12-20)18(22)21-19(23)13-7-5-4-6-8-13;1-2-21-18(11-8-14-6-4-3-5-7-14)17(13-20)16-10-9-15(22)12-19(16)21/h5-6,8-11,13H,4H2,1-3H3;6-7,9-12,14H,5H2,1-4H3;3-4,6-9,11H,2,25H2,1H3;3-4,6-9,11,26H,2H2,1H3;3-5,7-8,10-11,26H,2H2,1H3;4-11H,3H2,1-2H3,(H,21,23);3-7,9-10,12,22H,2H2,1H3
• InChIKey: IDCMLNLBTQHBFM-UHFFFAOYSA-N
• XLogP: 29.63
• TPSA: 375.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2456.60
LogP ≤ 5	29.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;N-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylmethanesulfonamide;2-[2-[4-(dimethylamino)phenyl]ethynyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-6-hydroxy-2-(2-phenylethynyl)indole-3-carbonitrile;1-ethyl-2-[2-(3-hydroxyphenyl)ethynyl]-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-6-hydroxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile?

The IUPAC name of 2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;N-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylmethanesulfonamide;2-[2-[4-(dimethylamino)phenyl]ethynyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-6-hydroxy-2-(2-phenylethynyl)indole-3-carbonitrile;1-ethyl-2-[2-(3-hydroxyphenyl)ethynyl]-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-6-hydroxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile (CID 158663946) is 2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;N-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylmethanesulfonamide;2-[2-[4-(dimethylamino)phenyl]ethynyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-6-hydroxy-2-(2-phenylethynyl)indole-3-carbonitrile;1-ethyl-2-[2-(3-hydroxyphenyl)ethynyl]-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-6-hydroxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile.

What is the SMILES notation for 2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;N-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylmethanesulfonamide;2-[2-[4-(dimethylamino)phenyl]ethynyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-6-hydroxy-2-(2-phenylethynyl)indole-3-carbonitrile;1-ethyl-2-[2-(3-hydroxyphenyl)ethynyl]-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-6-hydroxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile?

The canonical SMILES for 2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;N-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylmethanesulfonamide;2-[2-[4-(dimethylamino)phenyl]ethynyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-6-hydroxy-2-(2-phenylethynyl)indole-3-carbonitrile;1-ethyl-2-[2-(3-hydroxyphenyl)ethynyl]-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-6-hydroxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile is CCn1c(C#Cc2ccc(C(F)(F)F)cc2)c(C#N)c2ccc(O)cc21.CCn1c(C#Cc2ccc(N(C)C)cc2)c(C#N)c2ccc(C(F)(F)F)cc21.CCn1c(C#Cc2ccc(N(C)S(C)(=O)=O)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccc(N)cc2)c(C#N)c2ccc(C(F)(F)F)cc21.CCn1c(C#Cc2cccc(O)c2)c(C#N)c2ccc(C(F)(F)F)cc21.CCn1c(C#Cc2ccccc2)c(C#N)c2ccc(O)cc21.CCn1c(NC(=O)c2ccccc2)c(C#N)c2ccc(OC)cc21.

What is the InChIKey of 2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;N-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylmethanesulfonamide;2-[2-[4-(dimethylamino)phenyl]ethynyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-6-hydroxy-2-(2-phenylethynyl)indole-3-carbonitrile;1-ethyl-2-[2-(3-hydroxyphenyl)ethynyl]-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-6-hydroxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile?

The InChIKey is IDCMLNLBTQHBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3.C22H21N3O3S.C20H14F3N3.2C20H13F3N2O.C19H17N3O2.C19H14N2O/c1-4-28-20(12-7-15-5-9-17(10-6-15)27(2)3)19(14-26)18-11-8-16(13-21(18)28)22(23,24)25;1-5-25-21(20(15-23)19-12-11-18(28-3)14-22(19)25)13-8-16-6-9-17(10-7-16)24(2)29(4,26)27;1-2-26-18(10-5-13-3-7-15(25)8-4-13)17(12-24)16-9-6-14(11-19(16)26)20(21,22)23;1-2-25-18(17(12-24)16-9-8-15(26)11-19(16)25)10-5-13-3-6-14(7-4-13)20(21,22)23;1-2-25-18(9-6-13-4-3-5-15(26)10-13)17(12-24)16-8-7-14(11-19(16)25)20(21,22)23;1-3-22-17-11-14(24-2)9-10-15(17)16(12-20)18(22)21-19(23)13-7-5-4-6-8-13;1-2-21-18(11-8-14-6-4-3-5-7-14)17(13-20)16-10-9-15(22)12-19(16)21/h5-6,8-11,13H,4H2,1-3H3;6-7,9-12,14H,5H2,1-4H3;3-4,6-9,11H,2,25H2,1H3;3-4,6-9,11,26H,2H2,1H3;3-5,7-8,10-11,26H,2H2,1H3;4-11H,3H2,1-2H3,(H,21,23);3-7,9-10,12,22H,2H2,1H3.

What are the key properties of 2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;N-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylmethanesulfonamide;2-[2-[4-(dimethylamino)phenyl]ethynyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-6-hydroxy-2-(2-phenylethynyl)indole-3-carbonitrile;1-ethyl-2-[2-(3-hydroxyphenyl)ethynyl]-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-6-hydroxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile?

2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;N-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylmethanesulfonamide;2-[2-[4-(dimethylamino)phenyl]ethynyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-6-hydroxy-2-(2-phenylethynyl)indole-3-carbonitrile;1-ethyl-2-[2-(3-hydroxyphenyl)ethynyl]-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-6-hydroxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile has a molecular weight of 2456.60 g/mol, XLogP of 29.63, 14 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;N-(3-cyano-1-ethyl-6-methoxyindol-2-yl)benzamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylmethanesulfonamide;2-[2-[4-(dimethylamino)phenyl]ethynyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-6-hydroxy-2-(2-phenylethynyl)indole-3-carbonitrile;1-ethyl-2-[2-(3-hydroxyphenyl)ethynyl]-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-6-hydroxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile is sourced from PubChem (CID 158663946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).