methyl 2-(4-cyano-5-methoxy-1,2-dimethylindol-3-yl)acetate;methyl 2-(6-cyano-5-methoxy-1,2-dimethylindol-3-yl)acetate;methyl 2-[1-ethyl-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]butanoate;methyl 2-[4-fluoro-1-(2-hydroxyethyl)-5-methoxy-2-methylindol-3-yl]acetate;methyl 2-[6-fluoro-1-(2-hydroxyethyl)-5-methoxy-2-methylindol-3-yl]acetate

C78H90F5N7O17 — CID 159436252

About methyl 2-(4-cyano-5-methoxy-1,2-dimethylindol-3-yl)acetate;methyl 2-(6-cyano-5-methoxy-1,2-dimethylindol-3-yl)acetate;methyl 2-[1-ethyl-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]butanoate;methyl 2-[4-fluoro-1-(2-hydroxyethyl)-5-methoxy-2-methylindol-3-yl]acetate;methyl 2-[6-fluoro-1-(2-hydroxyethyl)-5-methoxy-2-methylindol-3-yl]acetate

methyl 2-(4-cyano-5-methoxy-1,2-dimethylindol-3-yl)acetate;methyl 2-(6-cyano-5-methoxy-1,2-dimethylindol-3-yl)acetate;methyl 2-[1-ethyl-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]butanoate;methyl 2-[4-fluoro-1-(2-hydroxyethyl)-5-methoxy-2-methylindol-3-yl]acetate;methyl 2-[6-fluoro-1-(2-hydroxyethyl)-5-methoxy-2-methylindol-3-yl]acetate (PubChem CID 159436252) has the molecular formula C78H90F5N7O17 and a molecular weight of 1492.60 g/mol. Its IUPAC name is methyl 2-(4-cyano-5-methoxy-1,2-dimethylindol-3-yl)acetate;methyl 2-(6-cyano-5-methoxy-1,2-dimethylindol-3-yl)acetate;methyl 2-[1-ethyl-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]butanoate;methyl 2-[4-fluoro-1-(2-hydroxyethyl)-5-methoxy-2-methylindol-3-yl]acetate;methyl 2-[6-fluoro-1-(2-hydroxyethyl)-5-methoxy-2-methylindol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-(4-cyano-5-methoxy-1,2-dimethylindol-3-yl)acetate;methyl 2-(6-cyano-5-methoxy-1,2-dimethylindol-3-yl)acetate;methyl 2-[1-ethyl-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]butanoate;methyl 2-[4-fluoro-1-(2-hydroxyethyl)-5-methoxy-2-methylindol-3-yl]acetate;methyl 2-[6-fluoro-1-(2-hydroxyethyl)-5-methoxy-2-methylindol-3-yl]acetate
• PubChem CID: 159436252
• Molecular Formula: C78H90F5N7O17
• Molecular Weight: 1492.60 g/mol
• Exact Mass: 1491.63
• IUPAC Name: methyl 2-(4-cyano-5-methoxy-1,2-dimethylindol-3-yl)acetate;methyl 2-(6-cyano-5-methoxy-1,2-dimethylindol-3-yl)acetate;methyl 2-[1-ethyl-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]butanoate;methyl 2-[4-fluoro-1-(2-hydroxyethyl)-5-methoxy-2-methylindol-3-yl]acetate;methyl 2-[6-fluoro-1-(2-hydroxyethyl)-5-methoxy-2-methylindol-3-yl]acetate
• SMILES: CCC(C(=O)OC)c1c(C)n(CC)c2cc(C(F)(F)F)c(OC)cc12.COC(=O)Cc1c(C)n(C)c2cc(C#N)c(OC)cc12.COC(=O)Cc1c(C)n(C)c2ccc(OC)c(C#N)c12.COC(=O)Cc1c(C)n(CCO)c2cc(F)c(OC)cc12.COC(=O)Cc1c(C)n(CCO)c2ccc(OC)c(F)c12
• InChI: InChI=1S/C18H22F3NO3.2C15H18FNO4.2C15H16N2O3/c1-6-11(17(23)25-5)16-10(3)22(7-2)14-9-13(18(19,20)21)15(24-4)8-12(14)16;1-9-10(7-15(19)21-3)11-6-14(20-2)12(16)8-13(11)17(9)4-5-18;1-9-10(8-13(19)21-3)14-11(17(9)6-7-18)4-5-12(20-2)15(14)16;1-9-11(7-15(18)20-4)12-6-14(19-3)10(8-16)5-13(12)17(9)2;1-9-10(7-14(18)20-4)15-11(8-16)13(19-3)6-5-12(15)17(9)2/h8-9,11H,6-7H2,1-5H3;6,8,18H,4-5,7H2,1-3H3;4-5,18H,6-8H2,1-3H3;2*5-6H,7H2,1-4H3
• InChIKey: LRPOEPLSSMQJNU-UHFFFAOYSA-N
• XLogP: 12.44
• TPSA: 290.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1492.60
LogP ≤ 5	12.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-cyano-5-methoxy-1,2-dimethylindol-3-yl)acetate;methyl 2-(6-cyano-5-methoxy-1,2-dimethylindol-3-yl)acetate;methyl 2-[1-ethyl-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]butanoate;methyl 2-[4-fluoro-1-(2-hydroxyethyl)-5-methoxy-2-methylindol-3-yl]acetate;methyl 2-[6-fluoro-1-(2-hydroxyethyl)-5-methoxy-2-methylindol-3-yl]acetate?

The IUPAC name of methyl 2-(4-cyano-5-methoxy-1,2-dimethylindol-3-yl)acetate;methyl 2-(6-cyano-5-methoxy-1,2-dimethylindol-3-yl)acetate;methyl 2-[1-ethyl-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]butanoate;methyl 2-[4-fluoro-1-(2-hydroxyethyl)-5-methoxy-2-methylindol-3-yl]acetate;methyl 2-[6-fluoro-1-(2-hydroxyethyl)-5-methoxy-2-methylindol-3-yl]acetate (CID 159436252) is methyl 2-(4-cyano-5-methoxy-1,2-dimethylindol-3-yl)acetate;methyl 2-(6-cyano-5-methoxy-1,2-dimethylindol-3-yl)acetate;methyl 2-[1-ethyl-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]butanoate;methyl 2-[4-fluoro-1-(2-hydroxyethyl)-5-methoxy-2-methylindol-3-yl]acetate;methyl 2-[6-fluoro-1-(2-hydroxyethyl)-5-methoxy-2-methylindol-3-yl]acetate.

What is the SMILES notation for methyl 2-(4-cyano-5-methoxy-1,2-dimethylindol-3-yl)acetate;methyl 2-(6-cyano-5-methoxy-1,2-dimethylindol-3-yl)acetate;methyl 2-[1-ethyl-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]butanoate;methyl 2-[4-fluoro-1-(2-hydroxyethyl)-5-methoxy-2-methylindol-3-yl]acetate;methyl 2-[6-fluoro-1-(2-hydroxyethyl)-5-methoxy-2-methylindol-3-yl]acetate?

The canonical SMILES for methyl 2-(4-cyano-5-methoxy-1,2-dimethylindol-3-yl)acetate;methyl 2-(6-cyano-5-methoxy-1,2-dimethylindol-3-yl)acetate;methyl 2-[1-ethyl-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]butanoate;methyl 2-[4-fluoro-1-(2-hydroxyethyl)-5-methoxy-2-methylindol-3-yl]acetate;methyl 2-[6-fluoro-1-(2-hydroxyethyl)-5-methoxy-2-methylindol-3-yl]acetate is CCC(C(=O)OC)c1c(C)n(CC)c2cc(C(F)(F)F)c(OC)cc12.COC(=O)Cc1c(C)n(C)c2cc(C#N)c(OC)cc12.COC(=O)Cc1c(C)n(C)c2ccc(OC)c(C#N)c12.COC(=O)Cc1c(C)n(CCO)c2cc(F)c(OC)cc12.COC(=O)Cc1c(C)n(CCO)c2ccc(OC)c(F)c12.

What is the InChIKey of methyl 2-(4-cyano-5-methoxy-1,2-dimethylindol-3-yl)acetate;methyl 2-(6-cyano-5-methoxy-1,2-dimethylindol-3-yl)acetate;methyl 2-[1-ethyl-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]butanoate;methyl 2-[4-fluoro-1-(2-hydroxyethyl)-5-methoxy-2-methylindol-3-yl]acetate;methyl 2-[6-fluoro-1-(2-hydroxyethyl)-5-methoxy-2-methylindol-3-yl]acetate?

The InChIKey is LRPOEPLSSMQJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3NO3.2C15H18FNO4.2C15H16N2O3/c1-6-11(17(23)25-5)16-10(3)22(7-2)14-9-13(18(19,20)21)15(24-4)8-12(14)16;1-9-10(7-15(19)21-3)11-6-14(20-2)12(16)8-13(11)17(9)4-5-18;1-9-10(8-13(19)21-3)14-11(17(9)6-7-18)4-5-12(20-2)15(14)16;1-9-11(7-15(18)20-4)12-6-14(19-3)10(8-16)5-13(12)17(9)2;1-9-10(7-14(18)20-4)15-11(8-16)13(19-3)6-5-12(15)17(9)2/h8-9,11H,6-7H2,1-5H3;6,8,18H,4-5,7H2,1-3H3;4-5,18H,6-8H2,1-3H3;2*5-6H,7H2,1-4H3.

What are the key properties of methyl 2-(4-cyano-5-methoxy-1,2-dimethylindol-3-yl)acetate;methyl 2-(6-cyano-5-methoxy-1,2-dimethylindol-3-yl)acetate;methyl 2-[1-ethyl-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]butanoate;methyl 2-[4-fluoro-1-(2-hydroxyethyl)-5-methoxy-2-methylindol-3-yl]acetate;methyl 2-[6-fluoro-1-(2-hydroxyethyl)-5-methoxy-2-methylindol-3-yl]acetate?

methyl 2-(4-cyano-5-methoxy-1,2-dimethylindol-3-yl)acetate;methyl 2-(6-cyano-5-methoxy-1,2-dimethylindol-3-yl)acetate;methyl 2-[1-ethyl-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]butanoate;methyl 2-[4-fluoro-1-(2-hydroxyethyl)-5-methoxy-2-methylindol-3-yl]acetate;methyl 2-[6-fluoro-1-(2-hydroxyethyl)-5-methoxy-2-methylindol-3-yl]acetate has a molecular weight of 1492.60 g/mol, XLogP of 12.44, 21 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(4-cyano-5-methoxy-1,2-dimethylindol-3-yl)acetate;methyl 2-(6-cyano-5-methoxy-1,2-dimethylindol-3-yl)acetate;methyl 2-[1-ethyl-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]butanoate;methyl 2-[4-fluoro-1-(2-hydroxyethyl)-5-methoxy-2-methylindol-3-yl]acetate;methyl 2-[6-fluoro-1-(2-hydroxyethyl)-5-methoxy-2-methylindol-3-yl]acetate is sourced from PubChem (CID 159436252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).