ethyl 5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylate;ethyl 2-methyl-3-oxobutanoate;5-methoxy-1,3-dimethyl-6-(trifluoromethyl)indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylic acid;1-methoxy-4-nitro-2-(trifluoromethyl)benzene;4-methoxy-3-(trifluoromethyl)aniline

C72H72F18N6O15 — CID 160825176

About ethyl 5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylate;ethyl 2-methyl-3-oxobutanoate;5-methoxy-1,3-dimethyl-6-(trifluoromethyl)indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylic acid;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-1,3-dimethyl-6-(trifluoromethyl)indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylic acid;1-methoxy-4-nitro-2-(trifluoromethyl)benzene;4-methoxy-3-(trifluoromethyl)aniline (PubChem CID 160825176) has the molecular formula C72H72F18N6O15 and a molecular weight of 1603.36 g/mol. Its IUPAC name is ethyl 5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylate;ethyl 2-methyl-3-oxobutanoate;5-methoxy-1,3-dimethyl-6-(trifluoromethyl)indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylic acid;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-1,3-dimethyl-6-(trifluoromethyl)indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylic acid;1-methoxy-4-nitro-2-(trifluoromethyl)benzene;4-methoxy-3-(trifluoromethyl)aniline
• PubChem CID: 160825176
• Molecular Formula: C72H72F18N6O15
• Molecular Weight: 1603.36 g/mol
• Exact Mass: 1602.48
• IUPAC Name: ethyl 5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylate;ethyl 2-methyl-3-oxobutanoate;5-methoxy-1,3-dimethyl-6-(trifluoromethyl)indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylic acid;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(=O)O)[nH]c2cc1C(F)(F)F.COc1cc2c(C)c[nH]c2cc1C(F)(F)F.COc1cc2c(C)cn(C)c2cc1C(F)(F)F.COc1ccc(N)cc1C(F)(F)F.COc1ccc([N+](=O)[O-])cc1C(F)(F)F
• InChI: InChI=1S/C14H14F3NO3.C12H10F3NO3.C12H12F3NO.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;1-5-6-3-9(19-2)7(12(13,14)15)4-8(6)16-10(5)11(17)18;1-7-6-16(2)10-5-9(12(13,14)15)11(17-3)4-8(7)10;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;3-4,16H,1-2H3,(H,17,18);4-6H,1-3H3;3-5,15H,1-2H3;2-4H,1H3;2-4H,12H2,1H3;5H,4H2,1-3H3
• InChIKey: SGBHCQVKFHLGLN-UHFFFAOYSA-N
• XLogP: 19.59
• TPSA: 283.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1603.36
LogP ≤ 5	19.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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-1,3-dimethyl-6-(trifluoromethyl)indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylic acid;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-1,3-dimethyl-6-(trifluoromethyl)indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylic acid;1-methoxy-4-nitro-2-(trifluoromethyl)benzene;4-methoxy-3-(trifluoromethyl)aniline (CID 160825176) is ethyl 5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylate;ethyl 2-methyl-3-oxobutanoate;5-methoxy-1,3-dimethyl-6-(trifluoromethyl)indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylic acid;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-1,3-dimethyl-6-(trifluoromethyl)indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylic acid;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-1,3-dimethyl-6-(trifluoromethyl)indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylic acid;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(=O)O)[nH]c2cc1C(F)(F)F.COc1cc2c(C)c[nH]c2cc1C(F)(F)F.COc1cc2c(C)cn(C)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-1,3-dimethyl-6-(trifluoromethyl)indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylic acid;1-methoxy-4-nitro-2-(trifluoromethyl)benzene;4-methoxy-3-(trifluoromethyl)aniline?

The InChIKey is SGBHCQVKFHLGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO3.C12H10F3NO3.C12H12F3NO.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;1-5-6-3-9(19-2)7(12(13,14)15)4-8(6)16-10(5)11(17)18;1-7-6-16(2)10-5-9(12(13,14)15)11(17-3)4-8(7)10;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;3-4,16H,1-2H3,(H,17,18);4-6H,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-1,3-dimethyl-6-(trifluoromethyl)indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylic acid;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-1,3-dimethyl-6-(trifluoromethyl)indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylic acid;1-methoxy-4-nitro-2-(trifluoromethyl)benzene;4-methoxy-3-(trifluoromethyl)aniline has a molecular weight of 1603.36 g/mol, XLogP of 19.59, 13 rotatable bonds, 5 hydrogen bond donors, and 16 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-1,3-dimethyl-6-(trifluoromethyl)indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylic acid;1-methoxy-4-nitro-2-(trifluoromethyl)benzene;4-methoxy-3-(trifluoromethyl)aniline is sourced from PubChem (CID 160825176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).