2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-(1,3-benzodioxol-5-yl)-1-ethyl-6-methoxyindole-3-carbonitrile;N-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-3-methylbenzamide;N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;1-ethyl-6-methoxy-2-[4-(trifluoromethoxy)phenyl]indole-3-carbonitrile;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone

C114H98F3N15O14 — CID 158295870

About 2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-(1,3-benzodioxol-5-yl)-1-ethyl-6-methoxyindole-3-carbonitrile;N-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-3-methylbenzamide;N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;1-ethyl-6-methoxy-2-[4-(trifluoromethoxy)phenyl]indole-3-carbonitrile;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone

2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-(1,3-benzodioxol-5-yl)-1-ethyl-6-methoxyindole-3-carbonitrile;N-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-3-methylbenzamide;N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;1-ethyl-6-methoxy-2-[4-(trifluoromethoxy)phenyl]indole-3-carbonitrile;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone (PubChem CID 158295870) has the molecular formula C114H98F3N15O14 and a molecular weight of 1959.12 g/mol. Its IUPAC name is 2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-(1,3-benzodioxol-5-yl)-1-ethyl-6-methoxyindole-3-carbonitrile;N-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-3-methylbenzamide;N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;1-ethyl-6-methoxy-2-[4-(trifluoromethoxy)phenyl]indole-3-carbonitrile;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-(1,3-benzodioxol-5-yl)-1-ethyl-6-methoxyindole-3-carbonitrile;N-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-3-methylbenzamide;N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;1-ethyl-6-methoxy-2-[4-(trifluoromethoxy)phenyl]indole-3-carbonitrile;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone
• PubChem CID: 158295870
• Molecular Formula: C114H98F3N15O14
• Molecular Weight: 1959.12 g/mol
• Exact Mass: 1957.74
• IUPAC Name: 2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-(1,3-benzodioxol-5-yl)-1-ethyl-6-methoxyindole-3-carbonitrile;N-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-3-methylbenzamide;N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;1-ethyl-6-methoxy-2-[4-(trifluoromethoxy)phenyl]indole-3-carbonitrile;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone
• SMILES: CCn1c(-c2ccc(OC(F)(F)F)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc3c(c2)OCO3)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccc(N)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(NC(=O)c2cccc(C)c2)c(C#N)c2ccc(OC)cc21.CCn1c(NC(=O)c2ccccc2)c(C#N)c2ccc([N+](=O)[O-])cc21.COc1ccc(-n2cc(C(C)=O)c3ccc(OC)cc32)cc1
• InChI: InChI=1S/C20H19N3O2.C20H17N3O.C19H15F3N2O2.C19H16N2O3.C18H14N4O3.C18H17NO3/c1-4-23-18-11-15(25-3)8-9-16(18)17(12-21)19(23)22-20(24)14-7-5-6-13(2)10-14;1-3-23-19(11-6-14-4-7-15(22)8-5-14)18(13-21)17-10-9-16(24-2)12-20(17)23;1-3-24-17-10-14(25-2)8-9-15(17)16(11-23)18(24)12-4-6-13(7-5-12)26-19(20,21)22;1-3-21-16-9-13(22-2)5-6-14(16)15(10-20)19(21)12-4-7-17-18(8-12)24-11-23-17;1-2-21-16-10-13(22(24)25)8-9-14(16)15(11-19)17(21)20-18(23)12-6-4-3-5-7-12;1-12(20)17-11-19(13-4-6-14(21-2)7-5-13)18-10-15(22-3)8-9-16(17)18/h5-11H,4H2,1-3H3,(H,22,24);4-5,7-10,12H,3,22H2,1-2H3;4-10H,3H2,1-2H3;4-9H,3,11H2,1-2H3;3-10H,2H2,1H3,(H,20,23);4-11H,1-3H3
• InChIKey: WEQFHVPFWUOZMB-UHFFFAOYSA-N
• XLogP: 24.21
• TPSA: 376.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 21
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1959.12
LogP ≤ 5	24.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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 2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-(1,3-benzodioxol-5-yl)-1-ethyl-6-methoxyindole-3-carbonitrile;N-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-3-methylbenzamide;N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;1-ethyl-6-methoxy-2-[4-(trifluoromethoxy)phenyl]indole-3-carbonitrile;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone?

The IUPAC name of 2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-(1,3-benzodioxol-5-yl)-1-ethyl-6-methoxyindole-3-carbonitrile;N-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-3-methylbenzamide;N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;1-ethyl-6-methoxy-2-[4-(trifluoromethoxy)phenyl]indole-3-carbonitrile;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone (CID 158295870) is 2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-(1,3-benzodioxol-5-yl)-1-ethyl-6-methoxyindole-3-carbonitrile;N-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-3-methylbenzamide;N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;1-ethyl-6-methoxy-2-[4-(trifluoromethoxy)phenyl]indole-3-carbonitrile;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone.

What is the SMILES notation for 2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-(1,3-benzodioxol-5-yl)-1-ethyl-6-methoxyindole-3-carbonitrile;N-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-3-methylbenzamide;N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;1-ethyl-6-methoxy-2-[4-(trifluoromethoxy)phenyl]indole-3-carbonitrile;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone?

The canonical SMILES for 2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-(1,3-benzodioxol-5-yl)-1-ethyl-6-methoxyindole-3-carbonitrile;N-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-3-methylbenzamide;N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;1-ethyl-6-methoxy-2-[4-(trifluoromethoxy)phenyl]indole-3-carbonitrile;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone is CCn1c(-c2ccc(OC(F)(F)F)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc3c(c2)OCO3)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccc(N)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(NC(=O)c2cccc(C)c2)c(C#N)c2ccc(OC)cc21.CCn1c(NC(=O)c2ccccc2)c(C#N)c2ccc([N+](=O)[O-])cc21.COc1ccc(-n2cc(C(C)=O)c3ccc(OC)cc32)cc1.

What is the InChIKey of 2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-(1,3-benzodioxol-5-yl)-1-ethyl-6-methoxyindole-3-carbonitrile;N-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-3-methylbenzamide;N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;1-ethyl-6-methoxy-2-[4-(trifluoromethoxy)phenyl]indole-3-carbonitrile;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone?

The InChIKey is WEQFHVPFWUOZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2.C20H17N3O.C19H15F3N2O2.C19H16N2O3.C18H14N4O3.C18H17NO3/c1-4-23-18-11-15(25-3)8-9-16(18)17(12-21)19(23)22-20(24)14-7-5-6-13(2)10-14;1-3-23-19(11-6-14-4-7-15(22)8-5-14)18(13-21)17-10-9-16(24-2)12-20(17)23;1-3-24-17-10-14(25-2)8-9-15(17)16(11-23)18(24)12-4-6-13(7-5-12)26-19(20,21)22;1-3-21-16-9-13(22-2)5-6-14(16)15(10-20)19(21)12-4-7-17-18(8-12)24-11-23-17;1-2-21-16-10-13(22(24)25)8-9-14(16)15(11-19)17(21)20-18(23)12-6-4-3-5-7-12;1-12(20)17-11-19(13-4-6-14(21-2)7-5-13)18-10-15(22-3)8-9-16(17)18/h5-11H,4H2,1-3H3,(H,22,24);4-5,7-10,12H,3,22H2,1-2H3;4-10H,3H2,1-2H3;4-9H,3,11H2,1-2H3;3-10H,2H2,1H3,(H,20,23);4-11H,1-3H3.

What are the key properties of 2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-(1,3-benzodioxol-5-yl)-1-ethyl-6-methoxyindole-3-carbonitrile;N-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-3-methylbenzamide;N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;1-ethyl-6-methoxy-2-[4-(trifluoromethoxy)phenyl]indole-3-carbonitrile;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone?

2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-(1,3-benzodioxol-5-yl)-1-ethyl-6-methoxyindole-3-carbonitrile;N-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-3-methylbenzamide;N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;1-ethyl-6-methoxy-2-[4-(trifluoromethoxy)phenyl]indole-3-carbonitrile;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone has a molecular weight of 1959.12 g/mol, XLogP of 24.21, 21 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-(1,3-benzodioxol-5-yl)-1-ethyl-6-methoxyindole-3-carbonitrile;N-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-3-methylbenzamide;N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;1-ethyl-6-methoxy-2-[4-(trifluoromethoxy)phenyl]indole-3-carbonitrile;1-[6-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone is sourced from PubChem (CID 158295870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).