methyl 2-(4-cyano-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-(6-cyano-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-(4-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-(6-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-[5-methoxy-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]acetate;methyl 2-[5-methoxy-2-methyl-6-(trifluoromethyl)-1H-indol-3-yl]acetate

C82H84F8N8O18 — CID 158819951

IUPACmethyl 2-(4-cyano-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-(6-cyano-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-(4-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-(6-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-[5-methoxy-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]acetate;methyl 2-[5-methoxy-2-methyl-6-(trifluoromethyl)-1H-indol-3-yl]acetate
SMILESCOC(=O)Cc1c(C)[nH]c2cc(C#N)c(OC)cc12.COC(=O)Cc1c(C)[nH]c2cc(C(F)(F)F)c(OC)cc12.COC(=O)Cc1c(C)[nH]c2cc(F)c(OC)cc12.COC(=O)Cc1c(C)[nH]c2ccc(OC)c(C#N)c12.COC(=O)Cc1c(C)[nH]c2ccc(OC)c(C(F)(F)F)c12.COC(=O)Cc1c(C)[nH]c2ccc(OC)c(F)c12
InChIInChI=1S/2C14H14F3NO3.2C14H14N2O3.2C13H14FNO3/c1-7-8(5-13(19)21-3)9-4-12(20-2)10(14(15,16)17)6-11(9)18-7;1-7-8(6-11(19)21-3)12-9(18-7)4-5-10(20-2)13(12)14(15,16)17;1-8-10(6-14(17)19-3)11-5-13(18-2)9(7-15)4-12(11)16-8;1-8-9(6-13(17)19-3)14-10(7-15)12(18-2)5-4-11(14)16-8;1-7-8(5-13(16)18-3)9-4-12(17-2)10(14)6-11(9)15-7;1-7-8(6-11(16)18-3)12-9(15-7)4-5-10(17-2)13(12)14/h4,6,18H,5H2,1-3H3;4-5,18H,6H2,1-3H3;2*4-5,16H,6H2,1-3H3;4,6,15H,5H2,1-3H3;4-5,15H,6H2,1-3H3
InChIKeyIVSVZVUWAZIHPV-UHFFFAOYSA-N
MW1621.60 g/mol
LogP15.26
Rot. Bonds18

About methyl 2-(4-cyano-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-(6-cyano-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-(4-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-(6-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-[5-methoxy-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]acetate;methyl 2-[5-methoxy-2-methyl-6-(trifluoromethyl)-1H-indol-3-yl]acetate

methyl 2-(4-cyano-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-(6-cyano-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-(4-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-(6-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-[5-methoxy-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]acetate;methyl 2-[5-methoxy-2-methyl-6-(trifluoromethyl)-1H-indol-3-yl]acetate (PubChem CID 158819951) has the molecular formula C82H84F8N8O18 and a molecular weight of 1621.60 g/mol. Its IUPAC name is methyl 2-(4-cyano-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-(6-cyano-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-(4-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-(6-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-[5-methoxy-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]acetate;methyl 2-[5-methoxy-2-methyl-6-(trifluoromethyl)-1H-indol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(4-cyano-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-(6-cyano-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-(4-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-(6-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-[5-methoxy-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]acetate;methyl 2-[5-methoxy-2-methyl-6-(trifluoromethyl)-1H-indol-3-yl]acetate
PubChem CID158819951
Molecular FormulaC82H84F8N8O18
Molecular Weight1621.60 g/mol
Exact Mass1620.58
IUPAC Namemethyl 2-(4-cyano-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-(6-cyano-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-(4-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-(6-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-[5-methoxy-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]acetate;methyl 2-[5-methoxy-2-methyl-6-(trifluoromethyl)-1H-indol-3-yl]acetate
SMILESCOC(=O)Cc1c(C)[nH]c2cc(C#N)c(OC)cc12.COC(=O)Cc1c(C)[nH]c2cc(C(F)(F)F)c(OC)cc12.COC(=O)Cc1c(C)[nH]c2cc(F)c(OC)cc12.COC(=O)Cc1c(C)[nH]c2ccc(OC)c(C#N)c12.COC(=O)Cc1c(C)[nH]c2ccc(OC)c(C(F)(F)F)c12.COC(=O)Cc1c(C)[nH]c2ccc(OC)c(F)c12
InChIInChI=1S/2C14H14F3NO3.2C14H14N2O3.2C13H14FNO3/c1-7-8(5-13(19)21-3)9-4-12(20-2)10(14(15,16)17)6-11(9)18-7;1-7-8(6-11(19)21-3)12-9(18-7)4-5-10(20-2)13(12)14(15,16)17;1-8-10(6-14(17)19-3)11-5-13(18-2)9(7-15)4-12(11)16-8;1-8-9(6-13(17)19-3)14-10(7-15)12(18-2)5-4-11(14)16-8;1-7-8(5-13(16)18-3)9-4-12(17-2)10(14)6-11(9)15-7;1-7-8(6-11(16)18-3)12-9(15-7)4-5-10(17-2)13(12)14/h4,6,18H,5H2,1-3H3;4-5,18H,6H2,1-3H3;2*4-5,16H,6H2,1-3H3;4,6,15H,5H2,1-3H3;4-5,15H,6H2,1-3H3
InChIKeyIVSVZVUWAZIHPV-UHFFFAOYSA-N
XLogP15.26
TPSA355.50 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001621.60
LogP ≤ 515.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze methyl 2-(4-cyano-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-(6-cyano-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-(4-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-(6-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-[5-methoxy-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]acetate;methyl 2-[5-methoxy-2-methyl-6-(trifluoromethyl)-1H-indol-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[6-[1,1-difluoro-2-[5-hydroxy-3-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)-1H-indol-2-yl]ethyl]-5-methoxy-2-methyl-1H-indol-3-yl]acetate
CID 91471784
2-[2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindol-3-yl]acetic acid;methane;methyl 2-[4-[(dimethylamino)methyl]-6-fluoro-5-hydroxy-1,2-dimethylindol-3-yl]acetate;methyl 2-[4-[(dimethylamino)methyl]-6-fluoro-5-hydroxy-2-methyl-1H-indol-3-yl]acetate;methyl 2-[5-methoxy-1,2-dimethyl-6-(trifluoromethyl)indol-3-yl]-3-phenylpropanoate;methyl 2-[5-methoxy-1,2-dimethyl-6-(trifluoromethyl)indol-3-yl]-3-pyridin-3-ylpropanoate
CID 157687755
Methyl 2-[1-[2-(dimethylamino)ethyl]-4-fluoro-5-methoxy-2-methylindol-3-yl]acetate;methyl 2-[1-[2-(dimethylamino)ethyl]-6-fluoro-5-methoxy-2-methylindol-3-yl]acetate;methyl 2-[1-(2-hydroxyethyl)-5-methoxy-2-methyl-4-(trifluoromethyl)indol-3-yl]acetate;methyl 2-[1-(2-hydroxyethyl)-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetate
CID 157730112
2-(5-acetyloxy-6-fluoro-1,2-dimethylindol-3-yl)acetic acid;methyl 2-(5-acetyloxy-4-fluoro-1,2-dimethylindol-3-yl)acetate;methyl 2-[5-acetyloxy-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]acetate;methyl 2-[1-[2-(dimethylamino)ethyl]-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate;methyl 2-[1-[2-(dimethylamino)ethyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 158197826
2-(6-Fluoro-5-methoxy-1,2-dimethylindol-3-yl)acetic acid;2-[5-methoxy-1,2-dimethyl-4-(trifluoromethyl)indol-3-yl]acetic acid;2-[5-methoxy-1,2-dimethyl-6-(trifluoromethyl)indol-3-yl]acetic acid;methyl 4-(dimethylamino)-2-[5-methoxy-1,2-dimethyl-6-(trifluoromethyl)indol-3-yl]butanoate;methyl 2-[5-methoxy-1,2-dimethyl-6-(trifluoromethyl)indol-3-yl]propanoate
CID 158438239
2-(5-acetyloxy-6-fluoro-1,2-dimethylindol-3-yl)acetic acid;methyl 2-(5-acetyloxy-4-fluoro-1,2-dimethylindol-3-yl)acetate;methyl 2-[5-acetyloxy-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]acetate;methyl 2-[1-[2-(dimethylamino)ethyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 158947064
2-[2-[(dimethylamino)methyl]-6-fluoro-5-methoxy-1H-indol-3-yl]acetic acid;2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetic acid;methyl 2-[2-[(dimethylamino)methyl]-6-fluoro-5-methoxy-1-methylindol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-1-methyl-6-(trifluoromethyl)indol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetate
CID 158960509
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
Methyl 2-[4-cyano-1-[2-(dimethylamino)ethyl]-5-methoxy-2-methylindol-3-yl]acetate;methyl 2-[6-cyano-1-[2-(dimethylamino)ethyl]-5-methoxy-2-methylindol-3-yl]acetate;methyl 2-[1-[2-(dimethylamino)ethyl]-5-methoxy-2-methyl-4-(trifluoromethyl)indol-3-yl]acetate;methyl 2-[1-[2-(dimethylamino)ethyl]-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetate
CID 159735815
2-[2-[(dimethylamino)methyl]-6-fluoro-5-methoxy-1-methylindol-3-yl]acetic acid;2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetic acid;methyl 2-[2-[(dimethylamino)methyl]-6-fluoro-5-methoxy-1-methylindol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-1-methyl-6-(trifluoromethyl)indol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetate
CID 160408300
2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetic acid;2-[2-[(dimethylamino)methyl]-4-fluoro-5-methoxy-1H-indol-3-yl]acetic acid;2-[2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)-1H-indol-3-yl]acetic acid;methyl 2-[2-[(dimethylamino)methyl]-4-fluoro-5-methoxy-1H-indol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)-1H-indol-3-yl]acetate
CID 160630596
Ethyl 2-[1-ethyl-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]butanoate;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-[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 160961005

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-cyano-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-(6-cyano-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-(4-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-(6-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-[5-methoxy-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]acetate;methyl 2-[5-methoxy-2-methyl-6-(trifluoromethyl)-1H-indol-3-yl]acetate?
The IUPAC name of methyl 2-(4-cyano-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-(6-cyano-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-(4-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-(6-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-[5-methoxy-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]acetate;methyl 2-[5-methoxy-2-methyl-6-(trifluoromethyl)-1H-indol-3-yl]acetate (CID 158819951) is methyl 2-(4-cyano-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-(6-cyano-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-(4-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-(6-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-[5-methoxy-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]acetate;methyl 2-[5-methoxy-2-methyl-6-(trifluoromethyl)-1H-indol-3-yl]acetate.
What is the SMILES notation for methyl 2-(4-cyano-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-(6-cyano-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-(4-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-(6-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-[5-methoxy-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]acetate;methyl 2-[5-methoxy-2-methyl-6-(trifluoromethyl)-1H-indol-3-yl]acetate?
The canonical SMILES for methyl 2-(4-cyano-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-(6-cyano-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-(4-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-(6-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-[5-methoxy-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]acetate;methyl 2-[5-methoxy-2-methyl-6-(trifluoromethyl)-1H-indol-3-yl]acetate is COC(=O)Cc1c(C)[nH]c2cc(C#N)c(OC)cc12.COC(=O)Cc1c(C)[nH]c2cc(C(F)(F)F)c(OC)cc12.COC(=O)Cc1c(C)[nH]c2cc(F)c(OC)cc12.COC(=O)Cc1c(C)[nH]c2ccc(OC)c(C#N)c12.COC(=O)Cc1c(C)[nH]c2ccc(OC)c(C(F)(F)F)c12.COC(=O)Cc1c(C)[nH]c2ccc(OC)c(F)c12.
What is the InChIKey of methyl 2-(4-cyano-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-(6-cyano-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-(4-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-(6-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-[5-methoxy-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]acetate;methyl 2-[5-methoxy-2-methyl-6-(trifluoromethyl)-1H-indol-3-yl]acetate?
The InChIKey is IVSVZVUWAZIHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H14F3NO3.2C14H14N2O3.2C13H14FNO3/c1-7-8(5-13(19)21-3)9-4-12(20-2)10(14(15,16)17)6-11(9)18-7;1-7-8(6-11(19)21-3)12-9(18-7)4-5-10(20-2)13(12)14(15,16)17;1-8-10(6-14(17)19-3)11-5-13(18-2)9(7-15)4-12(11)16-8;1-8-9(6-13(17)19-3)14-10(7-15)12(18-2)5-4-11(14)16-8;1-7-8(5-13(16)18-3)9-4-12(17-2)10(14)6-11(9)15-7;1-7-8(6-11(16)18-3)12-9(15-7)4-5-10(17-2)13(12)14/h4,6,18H,5H2,1-3H3;4-5,18H,6H2,1-3H3;2*4-5,16H,6H2,1-3H3;4,6,15H,5H2,1-3H3;4-5,15H,6H2,1-3H3.
What are the key properties of methyl 2-(4-cyano-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-(6-cyano-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-(4-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-(6-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-[5-methoxy-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]acetate;methyl 2-[5-methoxy-2-methyl-6-(trifluoromethyl)-1H-indol-3-yl]acetate?
methyl 2-(4-cyano-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-(6-cyano-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-(4-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-(6-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-[5-methoxy-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]acetate;methyl 2-[5-methoxy-2-methyl-6-(trifluoromethyl)-1H-indol-3-yl]acetate has a molecular weight of 1621.60 g/mol, XLogP of 15.26, 18 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-cyano-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-(6-cyano-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-(4-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-(6-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)acetate;methyl 2-[5-methoxy-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]acetate;methyl 2-[5-methoxy-2-methyl-6-(trifluoromethyl)-1H-indol-3-yl]acetate is sourced from PubChem (CID 158819951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).