methyl 2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid

C39H48F6N4O4 — CID 157399393

IUPACmethyl 2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid
SMILESCOC(=O)c1c(C)n(C(C)C2CCN(C)C(C(F)(F)F)C2)c2ccccc12.Cc1c(C(=O)O)c2ccccc2n1C(C)C1CCN(C)C(C(F)(F)F)C1
InChIInChI=1S/C20H25F3N2O2.C19H23F3N2O2/c1-12(14-9-10-24(3)17(11-14)20(21,22)23)25-13(2)18(19(26)27-4)15-7-5-6-8-16(15)25;1-11(13-8-9-23(3)16(10-13)19(20,21)22)24-12(2)17(18(25)26)14-6-4-5-7-15(14)24/h5-8,12,14,17H,9-11H2,1-4H3;4-7,11,13,16H,8-10H2,1-3H3,(H,25,26)
InChIKeyBMYPVJGNAGSCFS-UHFFFAOYSA-N
MW750.83 g/mol
LogP9.05
Rot. Bonds6

About methyl 2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid

methyl 2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid (PubChem CID 157399393) has the molecular formula C39H48F6N4O4 and a molecular weight of 750.83 g/mol. Its IUPAC name is methyl 2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid.

Molecular Properties

Compound Namemethyl 2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid
PubChem CID157399393
Molecular FormulaC39H48F6N4O4
Molecular Weight750.83 g/mol
Exact Mass750.36
IUPAC Namemethyl 2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid
SMILESCOC(=O)c1c(C)n(C(C)C2CCN(C)C(C(F)(F)F)C2)c2ccccc12.Cc1c(C(=O)O)c2ccccc2n1C(C)C1CCN(C)C(C(F)(F)F)C1
InChIInChI=1S/C20H25F3N2O2.C19H23F3N2O2/c1-12(14-9-10-24(3)17(11-14)20(21,22)23)25-13(2)18(19(26)27-4)15-7-5-6-8-16(15)25;1-11(13-8-9-23(3)16(10-13)19(20,21)22)24-12(2)17(18(25)26)14-6-4-5-7-15(14)24/h5-8,12,14,17H,9-11H2,1-4H3;4-7,11,13,16H,8-10H2,1-3H3,(H,25,26)
InChIKeyBMYPVJGNAGSCFS-UHFFFAOYSA-N
XLogP9.05
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.83
LogP ≤ 59.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid with MolForge

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Related Compounds

diselenobis(1H-indole) deriv. 22
CID 5328099
(9-Methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2-fluoroethyl)-2-methylindole-3-carboxylate
CID 118436469
(9-Methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate
CID 118436562
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2-fluoroethyl)-2-methylindole-3-carboxylate
CID 118436771
tert-butyl 2-({3-[(tert-butoxy)carbonyl]-1-methyl-1H-indol-2-yl}diselanyl)-1-methyl-1H-indole-3-carboxylate
CID 5328098
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate
CID 118436212
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)-2-methylindole-3-carboxylate
CID 118436471
Ethyl 1-benzyl-2-methyl-5-(trifluoromethyl)indole-3-carboxylate
CID 127032362
Methyl 1-benzyl-2-phenyl-6-(trifluoromethyl)indole-3-carboxylate
CID 57412465
1-(2-Fluoroethyl)-2-phenylindole-3-carboxylic acid
CID 17820067
1-[(1-Benzylpiperidin-4-yl)methyl]-5-fluoroindole-3-carboxylic acid
CID 18385292
2-(2-Fluorophenyl)-1-methylindole-3-carboxylic acid
CID 19005913

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid?
The IUPAC name of methyl 2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid (CID 157399393) is methyl 2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid.
What is the SMILES notation for methyl 2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid?
The canonical SMILES for methyl 2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid is COC(=O)c1c(C)n(C(C)C2CCN(C)C(C(F)(F)F)C2)c2ccccc12.Cc1c(C(=O)O)c2ccccc2n1C(C)C1CCN(C)C(C(F)(F)F)C1.
What is the InChIKey of methyl 2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid?
The InChIKey is BMYPVJGNAGSCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2O2.C19H23F3N2O2/c1-12(14-9-10-24(3)17(11-14)20(21,22)23)25-13(2)18(19(26)27-4)15-7-5-6-8-16(15)25;1-11(13-8-9-23(3)16(10-13)19(20,21)22)24-12(2)17(18(25)26)14-6-4-5-7-15(14)24/h5-8,12,14,17H,9-11H2,1-4H3;4-7,11,13,16H,8-10H2,1-3H3,(H,25,26).
What are the key properties of methyl 2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid?
methyl 2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid has a molecular weight of 750.83 g/mol, XLogP of 9.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid is sourced from PubChem (CID 157399393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).