ethyl 5-hydroxy-2-(trifluoromethyl)-1H-indole-3-carboxylate;ethyl 5-methoxy-2-(trifluoromethyl)-1H-indole-3-carboxylate;ethyl 7-(trifluoromethyl)-2-oxa-8,17-diazapentacyclo[11.7.0.01,17.03,11.05,9]icosa-3,5(9),6,10-tetraene-6-carboxylate;5-methoxy-2-(trifluoromethyl)-1H-indole-3-carbaldehyde;methyl 5-methoxy-2-(trifluoromethyl)-1H-indole-3-carboxylate;bis(2,2,2-trifluoro-1-[5-methyl-2-(trifluoromethyl)-1H-indol-3-yl]ethanone);2,2,2-trifluoro-1-[5-prop-2-enoxy-2-(trifluoromethyl)-1H-indol-3-yl]ethanone

C107H86F33N9O18 — CID 160830435

About ethyl 5-hydroxy-2-(trifluoromethyl)-1H-indole-3-carboxylate;ethyl 5-methoxy-2-(trifluoromethyl)-1H-indole-3-carboxylate;ethyl 7-(trifluoromethyl)-2-oxa-8,17-diazapentacyclo[11.7.0.01,17.03,11.05,9]icosa-3,5(9),6,10-tetraene-6-carboxylate;5-methoxy-2-(trifluoromethyl)-1H-indole-3-carbaldehyde;methyl 5-methoxy-2-(trifluoromethyl)-1H-indole-3-carboxylate;bis(2,2,2-trifluoro-1-[5-methyl-2-(trifluoromethyl)-1H-indol-3-yl]ethanone);2,2,2-trifluoro-1-[5-prop-2-enoxy-2-(trifluoromethyl)-1H-indol-3-yl]ethanone

ethyl 5-hydroxy-2-(trifluoromethyl)-1H-indole-3-carboxylate;ethyl 5-methoxy-2-(trifluoromethyl)-1H-indole-3-carboxylate;ethyl 7-(trifluoromethyl)-2-oxa-8,17-diazapentacyclo[11.7.0.01,17.03,11.05,9]icosa-3,5(9),6,10-tetraene-6-carboxylate;5-methoxy-2-(trifluoromethyl)-1H-indole-3-carbaldehyde;methyl 5-methoxy-2-(trifluoromethyl)-1H-indole-3-carboxylate;bis(2,2,2-trifluoro-1-[5-methyl-2-(trifluoromethyl)-1H-indol-3-yl]ethanone);2,2,2-trifluoro-1-[5-prop-2-enoxy-2-(trifluoromethyl)-1H-indol-3-yl]ethanone (PubChem CID 160830435) has the molecular formula C107H86F33N9O18 and a molecular weight of 2412.84 g/mol. Its IUPAC name is ethyl 5-hydroxy-2-(trifluoromethyl)-1H-indole-3-carboxylate;ethyl 5-methoxy-2-(trifluoromethyl)-1H-indole-3-carboxylate;ethyl 7-(trifluoromethyl)-2-oxa-8,17-diazapentacyclo[11.7.0.01,17.03,11.05,9]icosa-3,5(9),6,10-tetraene-6-carboxylate;5-methoxy-2-(trifluoromethyl)-1H-indole-3-carbaldehyde;methyl 5-methoxy-2-(trifluoromethyl)-1H-indole-3-carboxylate;bis(2,2,2-trifluoro-1-[5-methyl-2-(trifluoromethyl)-1H-indol-3-yl]ethanone);2,2,2-trifluoro-1-[5-prop-2-enoxy-2-(trifluoromethyl)-1H-indol-3-yl]ethanone.

Molecular Properties

• Compound Name: ethyl 5-hydroxy-2-(trifluoromethyl)-1H-indole-3-carboxylate;ethyl 5-methoxy-2-(trifluoromethyl)-1H-indole-3-carboxylate;ethyl 7-(trifluoromethyl)-2-oxa-8,17-diazapentacyclo[11.7.0.01,17.03,11.05,9]icosa-3,5(9),6,10-tetraene-6-carboxylate;5-methoxy-2-(trifluoromethyl)-1H-indole-3-carbaldehyde;methyl 5-methoxy-2-(trifluoromethyl)-1H-indole-3-carboxylate;bis(2,2,2-trifluoro-1-[5-methyl-2-(trifluoromethyl)-1H-indol-3-yl]ethanone);2,2,2-trifluoro-1-[5-prop-2-enoxy-2-(trifluoromethyl)-1H-indol-3-yl]ethanone
• PubChem CID: 160830435
• Molecular Formula: C107H86F33N9O18
• Molecular Weight: 2412.84 g/mol
• Exact Mass: 2411.56
• IUPAC Name: ethyl 5-hydroxy-2-(trifluoromethyl)-1H-indole-3-carboxylate;ethyl 5-methoxy-2-(trifluoromethyl)-1H-indole-3-carboxylate;ethyl 7-(trifluoromethyl)-2-oxa-8,17-diazapentacyclo[11.7.0.01,17.03,11.05,9]icosa-3,5(9),6,10-tetraene-6-carboxylate;5-methoxy-2-(trifluoromethyl)-1H-indole-3-carbaldehyde;methyl 5-methoxy-2-(trifluoromethyl)-1H-indole-3-carboxylate;bis(2,2,2-trifluoro-1-[5-methyl-2-(trifluoromethyl)-1H-indol-3-yl]ethanone);2,2,2-trifluoro-1-[5-prop-2-enoxy-2-(trifluoromethyl)-1H-indol-3-yl]ethanone
• SMILES: C=CCOc1ccc2[nH]c(C(F)(F)F)c(C(=O)C(F)(F)F)c2c1.CCOC(=O)c1c(C(F)(F)F)[nH]c2cc3c(cc12)OC12CCCN1CCCC2C3.CCOC(=O)c1c(C(F)(F)F)[nH]c2ccc(O)cc12.CCOC(=O)c1c(C(F)(F)F)[nH]c2ccc(OC)cc12.COC(=O)c1c(C(F)(F)F)[nH]c2ccc(OC)cc12.COc1ccc2[nH]c(C(F)(F)F)c(C=O)c2c1.Cc1ccc2[nH]c(C(F)(F)F)c(C(=O)C(F)(F)F)c2c1.Cc1ccc2[nH]c(C(F)(F)F)c(C(=O)C(F)(F)F)c2c1
• InChI: InChI=1S/C21H23F3N2O3.C14H9F6NO2.C13H12F3NO3.2C12H7F6NO.2C12H10F3NO3.C11H8F3NO2/c1-2-28-19(27)17-14-11-16-12(10-15(14)25-18(17)21(22,23)24)9-13-5-3-7-26-8-4-6-20(13,26)29-16;1-2-5-23-7-3-4-9-8(6-7)10(12(22)14(18,19)20)11(21-9)13(15,16)17;1-3-20-12(18)10-8-6-7(19-2)4-5-9(8)17-11(10)13(14,15)16;2*1-5-2-3-7-6(4-5)8(10(20)12(16,17)18)9(19-7)11(13,14)15;1-18-6-3-4-8-7(5-6)9(11(17)19-2)10(16-8)12(13,14)15;1-2-19-11(18)9-7-5-6(17)3-4-8(7)16-10(9)12(13,14)15;1-17-6-2-3-9-7(4-6)8(5-16)10(15-9)11(12,13)14/h10-11,13,25H,2-9H2,1H3;2-4,6,21H,1,5H2;4-6,17H,3H2,1-2H3;2*2-4,19H,1H3;3-5,16H,1-2H3;3-5,16-17H,2H2,1H3;2-5,15H,1H3
• InChIKey: SGSOOPCSJSEDBA-UHFFFAOYSA-N
• XLogP: 29.91
• TPSA: 369.42 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2412.84
LogP ≤ 5	29.91
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-2-(trifluoromethyl)-1H-indole-3-carboxylate;ethyl 5-methoxy-2-(trifluoromethyl)-1H-indole-3-carboxylate;ethyl 7-(trifluoromethyl)-2-oxa-8,17-diazapentacyclo[11.7.0.01,17.03,11.05,9]icosa-3,5(9),6,10-tetraene-6-carboxylate;5-methoxy-2-(trifluoromethyl)-1H-indole-3-carbaldehyde;methyl 5-methoxy-2-(trifluoromethyl)-1H-indole-3-carboxylate;bis(2,2,2-trifluoro-1-[5-methyl-2-(trifluoromethyl)-1H-indol-3-yl]ethanone);2,2,2-trifluoro-1-[5-prop-2-enoxy-2-(trifluoromethyl)-1H-indol-3-yl]ethanone?

The IUPAC name of ethyl 5-hydroxy-2-(trifluoromethyl)-1H-indole-3-carboxylate;ethyl 5-methoxy-2-(trifluoromethyl)-1H-indole-3-carboxylate;ethyl 7-(trifluoromethyl)-2-oxa-8,17-diazapentacyclo[11.7.0.01,17.03,11.05,9]icosa-3,5(9),6,10-tetraene-6-carboxylate;5-methoxy-2-(trifluoromethyl)-1H-indole-3-carbaldehyde;methyl 5-methoxy-2-(trifluoromethyl)-1H-indole-3-carboxylate;bis(2,2,2-trifluoro-1-[5-methyl-2-(trifluoromethyl)-1H-indol-3-yl]ethanone);2,2,2-trifluoro-1-[5-prop-2-enoxy-2-(trifluoromethyl)-1H-indol-3-yl]ethanone (CID 160830435) is ethyl 5-hydroxy-2-(trifluoromethyl)-1H-indole-3-carboxylate;ethyl 5-methoxy-2-(trifluoromethyl)-1H-indole-3-carboxylate;ethyl 7-(trifluoromethyl)-2-oxa-8,17-diazapentacyclo[11.7.0.01,17.03,11.05,9]icosa-3,5(9),6,10-tetraene-6-carboxylate;5-methoxy-2-(trifluoromethyl)-1H-indole-3-carbaldehyde;methyl 5-methoxy-2-(trifluoromethyl)-1H-indole-3-carboxylate;bis(2,2,2-trifluoro-1-[5-methyl-2-(trifluoromethyl)-1H-indol-3-yl]ethanone);2,2,2-trifluoro-1-[5-prop-2-enoxy-2-(trifluoromethyl)-1H-indol-3-yl]ethanone.

What is the SMILES notation for ethyl 5-hydroxy-2-(trifluoromethyl)-1H-indole-3-carboxylate;ethyl 5-methoxy-2-(trifluoromethyl)-1H-indole-3-carboxylate;ethyl 7-(trifluoromethyl)-2-oxa-8,17-diazapentacyclo[11.7.0.01,17.03,11.05,9]icosa-3,5(9),6,10-tetraene-6-carboxylate;5-methoxy-2-(trifluoromethyl)-1H-indole-3-carbaldehyde;methyl 5-methoxy-2-(trifluoromethyl)-1H-indole-3-carboxylate;bis(2,2,2-trifluoro-1-[5-methyl-2-(trifluoromethyl)-1H-indol-3-yl]ethanone);2,2,2-trifluoro-1-[5-prop-2-enoxy-2-(trifluoromethyl)-1H-indol-3-yl]ethanone?

The canonical SMILES for ethyl 5-hydroxy-2-(trifluoromethyl)-1H-indole-3-carboxylate;ethyl 5-methoxy-2-(trifluoromethyl)-1H-indole-3-carboxylate;ethyl 7-(trifluoromethyl)-2-oxa-8,17-diazapentacyclo[11.7.0.01,17.03,11.05,9]icosa-3,5(9),6,10-tetraene-6-carboxylate;5-methoxy-2-(trifluoromethyl)-1H-indole-3-carbaldehyde;methyl 5-methoxy-2-(trifluoromethyl)-1H-indole-3-carboxylate;bis(2,2,2-trifluoro-1-[5-methyl-2-(trifluoromethyl)-1H-indol-3-yl]ethanone);2,2,2-trifluoro-1-[5-prop-2-enoxy-2-(trifluoromethyl)-1H-indol-3-yl]ethanone is C=CCOc1ccc2[nH]c(C(F)(F)F)c(C(=O)C(F)(F)F)c2c1.CCOC(=O)c1c(C(F)(F)F)[nH]c2cc3c(cc12)OC12CCCN1CCCC2C3.CCOC(=O)c1c(C(F)(F)F)[nH]c2ccc(O)cc12.CCOC(=O)c1c(C(F)(F)F)[nH]c2ccc(OC)cc12.COC(=O)c1c(C(F)(F)F)[nH]c2ccc(OC)cc12.COc1ccc2[nH]c(C(F)(F)F)c(C=O)c2c1.Cc1ccc2[nH]c(C(F)(F)F)c(C(=O)C(F)(F)F)c2c1.Cc1ccc2[nH]c(C(F)(F)F)c(C(=O)C(F)(F)F)c2c1.

What is the InChIKey of ethyl 5-hydroxy-2-(trifluoromethyl)-1H-indole-3-carboxylate;ethyl 5-methoxy-2-(trifluoromethyl)-1H-indole-3-carboxylate;ethyl 7-(trifluoromethyl)-2-oxa-8,17-diazapentacyclo[11.7.0.01,17.03,11.05,9]icosa-3,5(9),6,10-tetraene-6-carboxylate;5-methoxy-2-(trifluoromethyl)-1H-indole-3-carbaldehyde;methyl 5-methoxy-2-(trifluoromethyl)-1H-indole-3-carboxylate;bis(2,2,2-trifluoro-1-[5-methyl-2-(trifluoromethyl)-1H-indol-3-yl]ethanone);2,2,2-trifluoro-1-[5-prop-2-enoxy-2-(trifluoromethyl)-1H-indol-3-yl]ethanone?

The InChIKey is SGSOOPCSJSEDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O3.C14H9F6NO2.C13H12F3NO3.2C12H7F6NO.2C12H10F3NO3.C11H8F3NO2/c1-2-28-19(27)17-14-11-16-12(10-15(14)25-18(17)21(22,23)24)9-13-5-3-7-26-8-4-6-20(13,26)29-16;1-2-5-23-7-3-4-9-8(6-7)10(12(22)14(18,19)20)11(21-9)13(15,16)17;1-3-20-12(18)10-8-6-7(19-2)4-5-9(8)17-11(10)13(14,15)16;2*1-5-2-3-7-6(4-5)8(10(20)12(16,17)18)9(19-7)11(13,14)15;1-18-6-3-4-8-7(5-6)9(11(17)19-2)10(16-8)12(13,14)15;1-2-19-11(18)9-7-5-6(17)3-4-8(7)16-10(9)12(13,14)15;1-17-6-2-3-9-7(4-6)8(5-16)10(15-9)11(12,13)14/h10-11,13,25H,2-9H2,1H3;2-4,6,21H,1,5H2;4-6,17H,3H2,1-2H3;2*2-4,19H,1H3;3-5,16H,1-2H3;3-5,16-17H,2H2,1H3;2-5,15H,1H3.

What are the key properties of ethyl 5-hydroxy-2-(trifluoromethyl)-1H-indole-3-carboxylate;ethyl 5-methoxy-2-(trifluoromethyl)-1H-indole-3-carboxylate;ethyl 7-(trifluoromethyl)-2-oxa-8,17-diazapentacyclo[11.7.0.01,17.03,11.05,9]icosa-3,5(9),6,10-tetraene-6-carboxylate;5-methoxy-2-(trifluoromethyl)-1H-indole-3-carbaldehyde;methyl 5-methoxy-2-(trifluoromethyl)-1H-indole-3-carboxylate;bis(2,2,2-trifluoro-1-[5-methyl-2-(trifluoromethyl)-1H-indol-3-yl]ethanone);2,2,2-trifluoro-1-[5-prop-2-enoxy-2-(trifluoromethyl)-1H-indol-3-yl]ethanone?

ethyl 5-hydroxy-2-(trifluoromethyl)-1H-indole-3-carboxylate;ethyl 5-methoxy-2-(trifluoromethyl)-1H-indole-3-carboxylate;ethyl 7-(trifluoromethyl)-2-oxa-8,17-diazapentacyclo[11.7.0.01,17.03,11.05,9]icosa-3,5(9),6,10-tetraene-6-carboxylate;5-methoxy-2-(trifluoromethyl)-1H-indole-3-carbaldehyde;methyl 5-methoxy-2-(trifluoromethyl)-1H-indole-3-carboxylate;bis(2,2,2-trifluoro-1-[5-methyl-2-(trifluoromethyl)-1H-indol-3-yl]ethanone);2,2,2-trifluoro-1-[5-prop-2-enoxy-2-(trifluoromethyl)-1H-indol-3-yl]ethanone has a molecular weight of 2412.84 g/mol, XLogP of 29.91, 17 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-hydroxy-2-(trifluoromethyl)-1H-indole-3-carboxylate;ethyl 5-methoxy-2-(trifluoromethyl)-1H-indole-3-carboxylate;ethyl 7-(trifluoromethyl)-2-oxa-8,17-diazapentacyclo[11.7.0.01,17.03,11.05,9]icosa-3,5(9),6,10-tetraene-6-carboxylate;5-methoxy-2-(trifluoromethyl)-1H-indole-3-carbaldehyde;methyl 5-methoxy-2-(trifluoromethyl)-1H-indole-3-carboxylate;bis(2,2,2-trifluoro-1-[5-methyl-2-(trifluoromethyl)-1H-indol-3-yl]ethanone);2,2,2-trifluoro-1-[5-prop-2-enoxy-2-(trifluoromethyl)-1H-indol-3-yl]ethanone is sourced from PubChem (CID 160830435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).