2-(3-aminophenyl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-(4-aminophenyl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-(1,3-benzodioxol-5-yl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-[4-(dimethylamino)phenyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-(4-hydroxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-(4-methoxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile

C112H87F18N15O4 — CID 157250561

About 2-(3-aminophenyl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-(4-aminophenyl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-(1,3-benzodioxol-5-yl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-[4-(dimethylamino)phenyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-(4-hydroxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-(4-methoxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile

2-(3-aminophenyl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-(4-aminophenyl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-(1,3-benzodioxol-5-yl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-[4-(dimethylamino)phenyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-(4-hydroxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-(4-methoxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile (PubChem CID 157250561) has the molecular formula C112H87F18N15O4 and a molecular weight of 2048.99 g/mol. Its IUPAC name is 2-(3-aminophenyl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-(4-aminophenyl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-(1,3-benzodioxol-5-yl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-[4-(dimethylamino)phenyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-(4-hydroxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-(4-methoxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile.

Molecular Properties

• Compound Name: 2-(3-aminophenyl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-(4-aminophenyl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-(1,3-benzodioxol-5-yl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-[4-(dimethylamino)phenyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-(4-hydroxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-(4-methoxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile
• PubChem CID: 157250561
• Molecular Formula: C112H87F18N15O4
• Molecular Weight: 2048.99 g/mol
• Exact Mass: 2047.68
• IUPAC Name: 2-(3-aminophenyl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-(4-aminophenyl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-(1,3-benzodioxol-5-yl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-[4-(dimethylamino)phenyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-(4-hydroxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-(4-methoxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile
• SMILES: CCn1c(-c2ccc(N(C)C)cc2)c(C#N)c2ccc(C(F)(F)F)cc21.CCn1c(-c2ccc(N)cc2)c(C#N)c2ccc(C(F)(F)F)cc21.CCn1c(-c2ccc(O)cc2)c(C#N)c2ccc(C(F)(F)F)cc21.CCn1c(-c2ccc(OC)cc2)c(C#N)c2ccc(C(F)(F)F)cc21.CCn1c(-c2ccc3c(c2)OCO3)c(C#N)c2ccc(C(F)(F)F)cc21.CCn1c(-c2cccc(N)c2)c(C#N)c2ccc(C(F)(F)F)cc21
• InChI: InChI=1S/C20H18F3N3.C19H13F3N2O2.C19H15F3N2O.2C18H14F3N3.C18H13F3N2O/c1-4-26-18-11-14(20(21,22)23)7-10-16(18)17(12-24)19(26)13-5-8-15(9-6-13)25(2)3;1-2-24-15-8-12(19(20,21)22)4-5-13(15)14(9-23)18(24)11-3-6-16-17(7-11)26-10-25-16;1-3-24-17-10-13(19(20,21)22)6-9-15(17)16(11-23)18(24)12-4-7-14(25-2)8-5-12;1-2-24-16-9-12(18(19,20)21)5-8-14(16)15(10-22)17(24)11-3-6-13(23)7-4-11;1-2-24-16-9-12(18(19,20)21)6-7-14(16)15(10-22)17(24)11-4-3-5-13(23)8-11;1-2-23-16-9-12(18(19,20)21)5-8-14(16)15(10-22)17(23)11-3-6-13(24)7-4-11/h5-11H,4H2,1-3H3;3-8H,2,10H2,1H3;4-10H,3H2,1-2H3;2*3-9H,2,23H2,1H3;3-9,24H,2H2,1H3
• InChIKey: AWHDUIFOVDBTBN-UHFFFAOYSA-N
• XLogP: 29.99
• TPSA: 275.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2048.99
LogP ≤ 5	29.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-(4-aminophenyl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-(1,3-benzodioxol-5-yl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-[4-(dimethylamino)phenyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-(4-hydroxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-(4-methoxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile?

The IUPAC name of 2-(3-aminophenyl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-(4-aminophenyl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-(1,3-benzodioxol-5-yl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-[4-(dimethylamino)phenyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-(4-hydroxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-(4-methoxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile (CID 157250561) is 2-(3-aminophenyl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-(4-aminophenyl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-(1,3-benzodioxol-5-yl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-[4-(dimethylamino)phenyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-(4-hydroxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-(4-methoxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile.

What is the SMILES notation for 2-(3-aminophenyl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-(4-aminophenyl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-(1,3-benzodioxol-5-yl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-[4-(dimethylamino)phenyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-(4-hydroxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-(4-methoxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile?

The canonical SMILES for 2-(3-aminophenyl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-(4-aminophenyl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-(1,3-benzodioxol-5-yl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-[4-(dimethylamino)phenyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-(4-hydroxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-(4-methoxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile is CCn1c(-c2ccc(N(C)C)cc2)c(C#N)c2ccc(C(F)(F)F)cc21.CCn1c(-c2ccc(N)cc2)c(C#N)c2ccc(C(F)(F)F)cc21.CCn1c(-c2ccc(O)cc2)c(C#N)c2ccc(C(F)(F)F)cc21.CCn1c(-c2ccc(OC)cc2)c(C#N)c2ccc(C(F)(F)F)cc21.CCn1c(-c2ccc3c(c2)OCO3)c(C#N)c2ccc(C(F)(F)F)cc21.CCn1c(-c2cccc(N)c2)c(C#N)c2ccc(C(F)(F)F)cc21.

What is the InChIKey of 2-(3-aminophenyl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-(4-aminophenyl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-(1,3-benzodioxol-5-yl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-[4-(dimethylamino)phenyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-(4-hydroxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-(4-methoxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile?

The InChIKey is AWHDUIFOVDBTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3.C19H13F3N2O2.C19H15F3N2O.2C18H14F3N3.C18H13F3N2O/c1-4-26-18-11-14(20(21,22)23)7-10-16(18)17(12-24)19(26)13-5-8-15(9-6-13)25(2)3;1-2-24-15-8-12(19(20,21)22)4-5-13(15)14(9-23)18(24)11-3-6-16-17(7-11)26-10-25-16;1-3-24-17-10-13(19(20,21)22)6-9-15(17)16(11-23)18(24)12-4-7-14(25-2)8-5-12;1-2-24-16-9-12(18(19,20)21)5-8-14(16)15(10-22)17(24)11-3-6-13(23)7-4-11;1-2-24-16-9-12(18(19,20)21)6-7-14(16)15(10-22)17(24)11-4-3-5-13(23)8-11;1-2-23-16-9-12(18(19,20)21)5-8-14(16)15(10-22)17(23)11-3-6-13(24)7-4-11/h5-11H,4H2,1-3H3;3-8H,2,10H2,1H3;4-10H,3H2,1-2H3;2*3-9H,2,23H2,1H3;3-9,24H,2H2,1H3.

What are the key properties of 2-(3-aminophenyl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-(4-aminophenyl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-(1,3-benzodioxol-5-yl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-[4-(dimethylamino)phenyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-(4-hydroxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-(4-methoxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile?

2-(3-aminophenyl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-(4-aminophenyl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-(1,3-benzodioxol-5-yl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-[4-(dimethylamino)phenyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-(4-hydroxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-(4-methoxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile has a molecular weight of 2048.99 g/mol, XLogP of 29.99, 14 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-aminophenyl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-(4-aminophenyl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-(1,3-benzodioxol-5-yl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-[4-(dimethylamino)phenyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-(4-hydroxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-(4-methoxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile is sourced from PubChem (CID 157250561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).