N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]formamide;1-ethyl-2-(4-methoxyanilino)-6-nitroindole-3-carbonitrile;1-ethyl-2-(methylamino)-6-(trifluoromethyl)indole-3-carbonitrile;6-methoxy-2-[2-(3-methoxyphenyl)ethynyl]-1H-indole-3-carbonitrile;6-methoxy-2-(2-phenylethynyl)-1H-indole-3-carbonitrile

C89H71F3N14O8 — CID 161129769

About N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]formamide;1-ethyl-2-(4-methoxyanilino)-6-nitroindole-3-carbonitrile;1-ethyl-2-(methylamino)-6-(trifluoromethyl)indole-3-carbonitrile;6-methoxy-2-[2-(3-methoxyphenyl)ethynyl]-1H-indole-3-carbonitrile;6-methoxy-2-(2-phenylethynyl)-1H-indole-3-carbonitrile

N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]formamide;1-ethyl-2-(4-methoxyanilino)-6-nitroindole-3-carbonitrile;1-ethyl-2-(methylamino)-6-(trifluoromethyl)indole-3-carbonitrile;6-methoxy-2-[2-(3-methoxyphenyl)ethynyl]-1H-indole-3-carbonitrile;6-methoxy-2-(2-phenylethynyl)-1H-indole-3-carbonitrile (PubChem CID 161129769) has the molecular formula C89H71F3N14O8 and a molecular weight of 1521.63 g/mol. Its IUPAC name is N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]formamide;1-ethyl-2-(4-methoxyanilino)-6-nitroindole-3-carbonitrile;1-ethyl-2-(methylamino)-6-(trifluoromethyl)indole-3-carbonitrile;6-methoxy-2-[2-(3-methoxyphenyl)ethynyl]-1H-indole-3-carbonitrile;6-methoxy-2-(2-phenylethynyl)-1H-indole-3-carbonitrile.

Molecular Properties

• Compound Name: N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]formamide;1-ethyl-2-(4-methoxyanilino)-6-nitroindole-3-carbonitrile;1-ethyl-2-(methylamino)-6-(trifluoromethyl)indole-3-carbonitrile;6-methoxy-2-[2-(3-methoxyphenyl)ethynyl]-1H-indole-3-carbonitrile;6-methoxy-2-(2-phenylethynyl)-1H-indole-3-carbonitrile
• PubChem CID: 161129769
• Molecular Formula: C89H71F3N14O8
• Molecular Weight: 1521.63 g/mol
• Exact Mass: 1520.55
• IUPAC Name: N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]formamide;1-ethyl-2-(4-methoxyanilino)-6-nitroindole-3-carbonitrile;1-ethyl-2-(methylamino)-6-(trifluoromethyl)indole-3-carbonitrile;6-methoxy-2-[2-(3-methoxyphenyl)ethynyl]-1H-indole-3-carbonitrile;6-methoxy-2-(2-phenylethynyl)-1H-indole-3-carbonitrile
• SMILES: CCn1c(C#Cc2ccc(NC=O)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(NC)c(C#N)c2ccc(C(F)(F)F)cc21.CCn1c(Nc2ccc(OC)cc2)c(C#N)c2ccc([N+](=O)[O-])cc21.COc1ccc2c(C#N)c(C#Cc3ccccc3)[nH]c2c1.COc1cccc(C#Cc2[nH]c3cc(OC)ccc3c2C#N)c1
• InChI: InChI=1S/C21H17N3O2.C19H14N2O2.C18H16N4O3.C18H12N2O.C13H12F3N3/c1-3-24-20(11-6-15-4-7-16(8-5-15)23-14-25)19(13-22)18-10-9-17(26-2)12-21(18)24;1-22-14-5-3-4-13(10-14)6-9-18-17(12-20)16-8-7-15(23-2)11-19(16)21-18;1-3-21-17-10-13(22(23)24)6-9-15(17)16(11-19)18(21)20-12-4-7-14(25-2)8-5-12;1-21-14-8-9-15-16(12-19)17(20-18(15)11-14)10-7-13-5-3-2-4-6-13;1-3-19-11-6-8(13(14,15)16)4-5-9(11)10(7-17)12(19)18-2/h4-5,7-10,12,14H,3H2,1-2H3,(H,23,25);3-5,7-8,10-11,21H,1-2H3;4-10,20H,3H2,1-2H3;2-6,8-9,11,20H,1H3;4-6,18H,3H2,1-2H3
• InChIKey: RWWNDNSQOHSKGE-UHFFFAOYSA-N
• XLogP: 18.20
• TPSA: 307.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1521.63
LogP ≤ 5	18.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]formamide;1-ethyl-2-(4-methoxyanilino)-6-nitroindole-3-carbonitrile;1-ethyl-2-(methylamino)-6-(trifluoromethyl)indole-3-carbonitrile;6-methoxy-2-[2-(3-methoxyphenyl)ethynyl]-1H-indole-3-carbonitrile;6-methoxy-2-(2-phenylethynyl)-1H-indole-3-carbonitrile?

The IUPAC name of N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]formamide;1-ethyl-2-(4-methoxyanilino)-6-nitroindole-3-carbonitrile;1-ethyl-2-(methylamino)-6-(trifluoromethyl)indole-3-carbonitrile;6-methoxy-2-[2-(3-methoxyphenyl)ethynyl]-1H-indole-3-carbonitrile;6-methoxy-2-(2-phenylethynyl)-1H-indole-3-carbonitrile (CID 161129769) is N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]formamide;1-ethyl-2-(4-methoxyanilino)-6-nitroindole-3-carbonitrile;1-ethyl-2-(methylamino)-6-(trifluoromethyl)indole-3-carbonitrile;6-methoxy-2-[2-(3-methoxyphenyl)ethynyl]-1H-indole-3-carbonitrile;6-methoxy-2-(2-phenylethynyl)-1H-indole-3-carbonitrile.

What is the SMILES notation for N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]formamide;1-ethyl-2-(4-methoxyanilino)-6-nitroindole-3-carbonitrile;1-ethyl-2-(methylamino)-6-(trifluoromethyl)indole-3-carbonitrile;6-methoxy-2-[2-(3-methoxyphenyl)ethynyl]-1H-indole-3-carbonitrile;6-methoxy-2-(2-phenylethynyl)-1H-indole-3-carbonitrile?

The canonical SMILES for N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]formamide;1-ethyl-2-(4-methoxyanilino)-6-nitroindole-3-carbonitrile;1-ethyl-2-(methylamino)-6-(trifluoromethyl)indole-3-carbonitrile;6-methoxy-2-[2-(3-methoxyphenyl)ethynyl]-1H-indole-3-carbonitrile;6-methoxy-2-(2-phenylethynyl)-1H-indole-3-carbonitrile is CCn1c(C#Cc2ccc(NC=O)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(NC)c(C#N)c2ccc(C(F)(F)F)cc21.CCn1c(Nc2ccc(OC)cc2)c(C#N)c2ccc([N+](=O)[O-])cc21.COc1ccc2c(C#N)c(C#Cc3ccccc3)[nH]c2c1.COc1cccc(C#Cc2[nH]c3cc(OC)ccc3c2C#N)c1.

What is the InChIKey of N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]formamide;1-ethyl-2-(4-methoxyanilino)-6-nitroindole-3-carbonitrile;1-ethyl-2-(methylamino)-6-(trifluoromethyl)indole-3-carbonitrile;6-methoxy-2-[2-(3-methoxyphenyl)ethynyl]-1H-indole-3-carbonitrile;6-methoxy-2-(2-phenylethynyl)-1H-indole-3-carbonitrile?

The InChIKey is RWWNDNSQOHSKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2.C19H14N2O2.C18H16N4O3.C18H12N2O.C13H12F3N3/c1-3-24-20(11-6-15-4-7-16(8-5-15)23-14-25)19(13-22)18-10-9-17(26-2)12-21(18)24;1-22-14-5-3-4-13(10-14)6-9-18-17(12-20)16-8-7-15(23-2)11-19(16)21-18;1-3-21-17-10-13(22(23)24)6-9-15(17)16(11-19)18(21)20-12-4-7-14(25-2)8-5-12;1-21-14-8-9-15-16(12-19)17(20-18(15)11-14)10-7-13-5-3-2-4-6-13;1-3-19-11-6-8(13(14,15)16)4-5-9(11)10(7-17)12(19)18-2/h4-5,7-10,12,14H,3H2,1-2H3,(H,23,25);3-5,7-8,10-11,21H,1-2H3;4-10,20H,3H2,1-2H3;2-6,8-9,11,20H,1H3;4-6,18H,3H2,1-2H3.

What are the key properties of N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]formamide;1-ethyl-2-(4-methoxyanilino)-6-nitroindole-3-carbonitrile;1-ethyl-2-(methylamino)-6-(trifluoromethyl)indole-3-carbonitrile;6-methoxy-2-[2-(3-methoxyphenyl)ethynyl]-1H-indole-3-carbonitrile;6-methoxy-2-(2-phenylethynyl)-1H-indole-3-carbonitrile?

N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]formamide;1-ethyl-2-(4-methoxyanilino)-6-nitroindole-3-carbonitrile;1-ethyl-2-(methylamino)-6-(trifluoromethyl)indole-3-carbonitrile;6-methoxy-2-[2-(3-methoxyphenyl)ethynyl]-1H-indole-3-carbonitrile;6-methoxy-2-(2-phenylethynyl)-1H-indole-3-carbonitrile has a molecular weight of 1521.63 g/mol, XLogP of 18.20, 14 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]formamide;1-ethyl-2-(4-methoxyanilino)-6-nitroindole-3-carbonitrile;1-ethyl-2-(methylamino)-6-(trifluoromethyl)indole-3-carbonitrile;6-methoxy-2-[2-(3-methoxyphenyl)ethynyl]-1H-indole-3-carbonitrile;6-methoxy-2-(2-phenylethynyl)-1H-indole-3-carbonitrile is sourced from PubChem (CID 161129769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).