2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylmethanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-N-methylethanesulfonamide;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

C122H98F9N15O9S2 — CID 159622356

About 2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylmethanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-N-methylethanesulfonamide;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-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylmethanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-N-methylethanesulfonamide;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 159622356) has the molecular formula C122H98F9N15O9S2 and a molecular weight of 2153.34 g/mol. Its IUPAC name is 2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylmethanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-N-methylethanesulfonamide;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-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylmethanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-N-methylethanesulfonamide;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: 159622356
• Molecular Formula: C122H98F9N15O9S2
• Molecular Weight: 2153.34 g/mol
• Exact Mass: 2151.70
• IUPAC Name: 2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylmethanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-N-methylethanesulfonamide;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(-c2ccc(N(C)S(=O)(=O)CC)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccc(C(F)(F)F)cc2)c(C#N)c2ccc(O)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
• InChI: InChI=1S/C22H21N3O3S.C21H23N3O3S.C20H14F3N3.2C20H13F3N2O.C19H14N2O/c1-5-25-21(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;1-5-24-20-13-17(27-4)11-12-18(20)19(14-22)21(24)15-7-9-16(10-8-15)23(3)28(25,26)6-2;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;1-2-21-18(11-8-14-6-4-3-5-7-14)17(13-20)16-10-9-15(22)12-19(16)21/h6-7,9-12,14H,5H2,1-4H3;7-13H,5-6H2,1-4H3;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;3-7,9-10,12,22H,2H2,1H3
• InChIKey: MOAZDHZDXRZHSZ-UHFFFAOYSA-N
• XLogP: 24.82
• TPSA: 352.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2153.34
LogP ≤ 5	24.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

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-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylmethanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-N-methylethanesulfonamide;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-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylmethanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-N-methylethanesulfonamide;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 159622356) is 2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylmethanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-N-methylethanesulfonamide;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-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylmethanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-N-methylethanesulfonamide;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-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylmethanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-N-methylethanesulfonamide;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(-c2ccc(N(C)S(=O)(=O)CC)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccc(C(F)(F)F)cc2)c(C#N)c2ccc(O)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.

What is the InChIKey of 2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylmethanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-N-methylethanesulfonamide;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 MOAZDHZDXRZHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S.C21H23N3O3S.C20H14F3N3.2C20H13F3N2O.C19H14N2O/c1-5-25-21(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;1-5-24-20-13-17(27-4)11-12-18(20)19(14-22)21(24)15-7-9-16(10-8-15)23(3)28(25,26)6-2;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;1-2-21-18(11-8-14-6-4-3-5-7-14)17(13-20)16-10-9-15(22)12-19(16)21/h6-7,9-12,14H,5H2,1-4H3;7-13H,5-6H2,1-4H3;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;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-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylmethanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-N-methylethanesulfonamide;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-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylmethanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-N-methylethanesulfonamide;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 2153.34 g/mol, XLogP of 24.82, 14 rotatable bonds, 4 hydrogen bond donors, and 22 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-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylmethanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-N-methylethanesulfonamide;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 159622356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).