ethyl 5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylate;ethyl 2-methyl-3-oxobutanoate;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;1-[5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indol-2-yl]ethanone;1-methoxy-4-nitro-2-(trifluoromethyl)benzene;4-methoxy-3-(trifluoromethyl)aniline

C61H62F15N5O13 — CID 158452837

About ethyl 5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylate;ethyl 2-methyl-3-oxobutanoate;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;1-[5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indol-2-yl]ethanone;1-methoxy-4-nitro-2-(trifluoromethyl)benzene;4-methoxy-3-(trifluoromethyl)aniline

ethyl 5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylate;ethyl 2-methyl-3-oxobutanoate;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;1-[5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indol-2-yl]ethanone;1-methoxy-4-nitro-2-(trifluoromethyl)benzene;4-methoxy-3-(trifluoromethyl)aniline (PubChem CID 158452837) has the molecular formula C61H62F15N5O13 and a molecular weight of 1358.16 g/mol. Its IUPAC name is ethyl 5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylate;ethyl 2-methyl-3-oxobutanoate;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;1-[5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indol-2-yl]ethanone;1-methoxy-4-nitro-2-(trifluoromethyl)benzene;4-methoxy-3-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: ethyl 5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylate;ethyl 2-methyl-3-oxobutanoate;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;1-[5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indol-2-yl]ethanone;1-methoxy-4-nitro-2-(trifluoromethyl)benzene;4-methoxy-3-(trifluoromethyl)aniline
• PubChem CID: 158452837
• Molecular Formula: C61H62F15N5O13
• Molecular Weight: 1358.16 g/mol
• Exact Mass: 1357.41
• IUPAC Name: ethyl 5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylate;ethyl 2-methyl-3-oxobutanoate;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;1-[5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indol-2-yl]ethanone;1-methoxy-4-nitro-2-(trifluoromethyl)benzene;4-methoxy-3-(trifluoromethyl)aniline
• SMILES: CCOC(=O)C(C)C(C)=O.CCOC(=O)c1[nH]c2cc(C(F)(F)F)c(OC)cc2c1C.COc1cc2c(C)c(C(C)=O)[nH]c2cc1C(F)(F)F.COc1cc2c(C)c[nH]c2cc1C(F)(F)F.COc1ccc(N)cc1C(F)(F)F.COc1ccc([N+](=O)[O-])cc1C(F)(F)F
• InChI: InChI=1S/C14H14F3NO3.C13H12F3NO2.C11H10F3NO.C8H6F3NO3.C8H8F3NO.C7H12O3/c1-4-21-13(19)12-7(2)8-5-11(20-3)9(14(15,16)17)6-10(8)18-12;1-6-8-4-11(19-3)9(13(14,15)16)5-10(8)17-12(6)7(2)18;1-6-5-15-9-4-8(11(12,13)14)10(16-2)3-7(6)9;1-15-7-3-2-5(12(13)14)4-6(7)8(9,10)11;1-13-7-3-2-5(12)4-6(7)8(9,10)11;1-4-10-7(9)5(2)6(3)8/h5-6,18H,4H2,1-3H3;4-5,17H,1-3H3;3-5,15H,1-2H3;2-4H,1H3;2-4H,12H2,1H3;5H,4H2,1-3H3
• InChIKey: HEFBDKZXHHECFC-UHFFFAOYSA-N
• XLogP: 16.58
• TPSA: 249.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1358.16
LogP ≤ 5	16.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylate;ethyl 2-methyl-3-oxobutanoate;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;1-[5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indol-2-yl]ethanone;1-methoxy-4-nitro-2-(trifluoromethyl)benzene;4-methoxy-3-(trifluoromethyl)aniline?

The IUPAC name of ethyl 5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylate;ethyl 2-methyl-3-oxobutanoate;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;1-[5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indol-2-yl]ethanone;1-methoxy-4-nitro-2-(trifluoromethyl)benzene;4-methoxy-3-(trifluoromethyl)aniline (CID 158452837) is ethyl 5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylate;ethyl 2-methyl-3-oxobutanoate;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;1-[5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indol-2-yl]ethanone;1-methoxy-4-nitro-2-(trifluoromethyl)benzene;4-methoxy-3-(trifluoromethyl)aniline.

What is the SMILES notation for ethyl 5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylate;ethyl 2-methyl-3-oxobutanoate;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;1-[5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indol-2-yl]ethanone;1-methoxy-4-nitro-2-(trifluoromethyl)benzene;4-methoxy-3-(trifluoromethyl)aniline?

The canonical SMILES for ethyl 5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylate;ethyl 2-methyl-3-oxobutanoate;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;1-[5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indol-2-yl]ethanone;1-methoxy-4-nitro-2-(trifluoromethyl)benzene;4-methoxy-3-(trifluoromethyl)aniline is CCOC(=O)C(C)C(C)=O.CCOC(=O)c1[nH]c2cc(C(F)(F)F)c(OC)cc2c1C.COc1cc2c(C)c(C(C)=O)[nH]c2cc1C(F)(F)F.COc1cc2c(C)c[nH]c2cc1C(F)(F)F.COc1ccc(N)cc1C(F)(F)F.COc1ccc([N+](=O)[O-])cc1C(F)(F)F.

What is the InChIKey of ethyl 5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylate;ethyl 2-methyl-3-oxobutanoate;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;1-[5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indol-2-yl]ethanone;1-methoxy-4-nitro-2-(trifluoromethyl)benzene;4-methoxy-3-(trifluoromethyl)aniline?

The InChIKey is HEFBDKZXHHECFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO3.C13H12F3NO2.C11H10F3NO.C8H6F3NO3.C8H8F3NO.C7H12O3/c1-4-21-13(19)12-7(2)8-5-11(20-3)9(14(15,16)17)6-10(8)18-12;1-6-8-4-11(19-3)9(13(14,15)16)5-10(8)17-12(6)7(2)18;1-6-5-15-9-4-8(11(12,13)14)10(16-2)3-7(6)9;1-15-7-3-2-5(12(13)14)4-6(7)8(9,10)11;1-13-7-3-2-5(12)4-6(7)8(9,10)11;1-4-10-7(9)5(2)6(3)8/h5-6,18H,4H2,1-3H3;4-5,17H,1-3H3;3-5,15H,1-2H3;2-4H,1H3;2-4H,12H2,1H3;5H,4H2,1-3H3.

What are the key properties of ethyl 5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylate;ethyl 2-methyl-3-oxobutanoate;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;1-[5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indol-2-yl]ethanone;1-methoxy-4-nitro-2-(trifluoromethyl)benzene;4-methoxy-3-(trifluoromethyl)aniline?

ethyl 5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylate;ethyl 2-methyl-3-oxobutanoate;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;1-[5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indol-2-yl]ethanone;1-methoxy-4-nitro-2-(trifluoromethyl)benzene;4-methoxy-3-(trifluoromethyl)aniline has a molecular weight of 1358.16 g/mol, XLogP of 16.58, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylate;ethyl 2-methyl-3-oxobutanoate;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;1-[5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indol-2-yl]ethanone;1-methoxy-4-nitro-2-(trifluoromethyl)benzene;4-methoxy-3-(trifluoromethyl)aniline is sourced from PubChem (CID 158452837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).