2-[2-(1,3-benzodioxol-5-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-(4-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-pyridin-2-ylethynyl)indole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile;1-ethyl-5-(trifluoromethyl)indole-3-carbonitrile

C116H91F6N13O10 — CID 157230836

About 2-[2-(1,3-benzodioxol-5-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-(4-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-pyridin-2-ylethynyl)indole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile;1-ethyl-5-(trifluoromethyl)indole-3-carbonitrile

2-[2-(1,3-benzodioxol-5-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-(4-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-pyridin-2-ylethynyl)indole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile;1-ethyl-5-(trifluoromethyl)indole-3-carbonitrile (PubChem CID 157230836) has the molecular formula C116H91F6N13O10 and a molecular weight of 1941.07 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-(4-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-pyridin-2-ylethynyl)indole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile;1-ethyl-5-(trifluoromethyl)indole-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-(1,3-benzodioxol-5-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-(4-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-pyridin-2-ylethynyl)indole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile;1-ethyl-5-(trifluoromethyl)indole-3-carbonitrile
• PubChem CID: 157230836
• Molecular Formula: C116H91F6N13O10
• Molecular Weight: 1941.07 g/mol
• Exact Mass: 1939.69
• IUPAC Name: 2-[2-(1,3-benzodioxol-5-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-(4-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-pyridin-2-ylethynyl)indole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile;1-ethyl-5-(trifluoromethyl)indole-3-carbonitrile
• SMILES: CCn1c(C#Cc2ccc(C(F)(F)F)cc2)c(C#N)c2cc(OC)ccc21.CCn1c(C#Cc2ccc(OC)cc2)c(C#N)c2cc(OC)ccc21.CCn1c(C#Cc2ccc3c(c2)OCCO3)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccc3c(c2)OCO3)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccccn2)c(C#N)c2ccc(OC)cc21.CCn1cc(C#N)c2cc(C(F)(F)F)ccc21
• InChI: InChI=1S/C22H18N2O3.C21H15F3N2O.C21H16N2O3.C21H18N2O2.C19H15N3O.C12H9F3N2/c1-3-24-19(18(14-23)17-7-6-16(25-2)13-20(17)24)8-4-15-5-9-21-22(12-15)27-11-10-26-21;1-3-26-19-11-9-16(27-2)12-17(19)18(13-25)20(26)10-6-14-4-7-15(8-5-14)21(22,23)24;1-3-23-18(8-4-14-5-9-20-21(10-14)26-13-25-20)17(12-22)16-7-6-15(24-2)11-19(16)23;1-4-23-20-12-10-17(25-3)13-18(20)19(14-22)21(23)11-7-15-5-8-16(24-2)9-6-15;1-3-22-18(10-7-14-6-4-5-11-21-14)17(13-20)16-9-8-15(23-2)12-19(16)22;1-2-17-7-8(6-16)10-5-9(12(13,14)15)3-4-11(10)17/h5-7,9,12-13H,3,10-11H2,1-2H3;4-5,7-9,11-12H,3H2,1-2H3;5-7,9-11H,3,13H2,1-2H3;5-6,8-10,12-13H,4H2,1-3H3;4-6,8-9,11-12H,3H2,1-2H3;3-5,7H,2H2,1H3
• InChIKey: AUBRWOCPCWCXOE-UHFFFAOYSA-N
• XLogP: 23.18
• TPSA: 277.51 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 12
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1941.07
LogP ≤ 5	23.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-(4-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-pyridin-2-ylethynyl)indole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile;1-ethyl-5-(trifluoromethyl)indole-3-carbonitrile?

The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-(4-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-pyridin-2-ylethynyl)indole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile;1-ethyl-5-(trifluoromethyl)indole-3-carbonitrile (CID 157230836) is 2-[2-(1,3-benzodioxol-5-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-(4-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-pyridin-2-ylethynyl)indole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile;1-ethyl-5-(trifluoromethyl)indole-3-carbonitrile.

What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-(4-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-pyridin-2-ylethynyl)indole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile;1-ethyl-5-(trifluoromethyl)indole-3-carbonitrile?

The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-(4-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-pyridin-2-ylethynyl)indole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile;1-ethyl-5-(trifluoromethyl)indole-3-carbonitrile is CCn1c(C#Cc2ccc(C(F)(F)F)cc2)c(C#N)c2cc(OC)ccc21.CCn1c(C#Cc2ccc(OC)cc2)c(C#N)c2cc(OC)ccc21.CCn1c(C#Cc2ccc3c(c2)OCCO3)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccc3c(c2)OCO3)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccccn2)c(C#N)c2ccc(OC)cc21.CCn1cc(C#N)c2cc(C(F)(F)F)ccc21.

What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-(4-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-pyridin-2-ylethynyl)indole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile;1-ethyl-5-(trifluoromethyl)indole-3-carbonitrile?

The InChIKey is AUBRWOCPCWCXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3.C21H15F3N2O.C21H16N2O3.C21H18N2O2.C19H15N3O.C12H9F3N2/c1-3-24-19(18(14-23)17-7-6-16(25-2)13-20(17)24)8-4-15-5-9-21-22(12-15)27-11-10-26-21;1-3-26-19-11-9-16(27-2)12-17(19)18(13-25)20(26)10-6-14-4-7-15(8-5-14)21(22,23)24;1-3-23-18(8-4-14-5-9-20-21(10-14)26-13-25-20)17(12-22)16-7-6-15(24-2)11-19(16)23;1-4-23-20-12-10-17(25-3)13-18(20)19(14-22)21(23)11-7-15-5-8-16(24-2)9-6-15;1-3-22-18(10-7-14-6-4-5-11-21-14)17(13-20)16-9-8-15(23-2)12-19(16)22;1-2-17-7-8(6-16)10-5-9(12(13,14)15)3-4-11(10)17/h5-7,9,12-13H,3,10-11H2,1-2H3;4-5,7-9,11-12H,3H2,1-2H3;5-7,9-11H,3,13H2,1-2H3;5-6,8-10,12-13H,4H2,1-3H3;4-6,8-9,11-12H,3H2,1-2H3;3-5,7H,2H2,1H3.

What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-(4-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-pyridin-2-ylethynyl)indole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile;1-ethyl-5-(trifluoromethyl)indole-3-carbonitrile?

2-[2-(1,3-benzodioxol-5-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-(4-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-pyridin-2-ylethynyl)indole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile;1-ethyl-5-(trifluoromethyl)indole-3-carbonitrile has a molecular weight of 1941.07 g/mol, XLogP of 23.18, 12 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1,3-benzodioxol-5-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-(4-methoxyphenyl)ethynyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-pyridin-2-ylethynyl)indole-3-carbonitrile;1-ethyl-5-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-3-carbonitrile;1-ethyl-5-(trifluoromethyl)indole-3-carbonitrile is sourced from PubChem (CID 157230836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).