methyl 2-methyl-1-[(1R)-1-piperidin-4-ylethyl]indole-3-carboxylate;methyl 2-methyl-1-[(1R)-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethyl]indole-3-carboxylate;1,1,1-trifluoro-3-iodopropane

C42H55F6IN4O4 — CID 157109998

IUPACmethyl 2-methyl-1-[(1R)-1-piperidin-4-ylethyl]indole-3-carboxylate;methyl 2-methyl-1-[(1R)-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethyl]indole-3-carboxylate;1,1,1-trifluoro-3-iodopropane
SMILESCOC(=O)c1c(C)n([C@H](C)C2CCN(CCC(F)(F)F)CC2)c2ccccc12.COC(=O)c1c(C)n([C@H](C)C2CCNCC2)c2ccccc12.FC(F)(F)CCI
InChIInChI=1S/C21H27F3N2O2.C18H24N2O2.C3H4F3I/c1-14(16-8-11-25(12-9-16)13-10-21(22,23)24)26-15(2)19(20(27)28-3)17-6-4-5-7-18(17)26;1-12(14-8-10-19-11-9-14)20-13(2)17(18(21)22-3)15-6-4-5-7-16(15)20;4-3(5,6)1-2-7/h4-7,14,16H,8-13H2,1-3H3;4-7,12,14,19H,8-11H2,1-3H3;1-2H2/t14-;12-;/m11./s1
InChIKeyAGSVAPPEZSMYSA-QUDZTJQOSA-N
MW920.82 g/mol
LogP10.63
Rot. Bonds9

About methyl 2-methyl-1-[(1R)-1-piperidin-4-ylethyl]indole-3-carboxylate;methyl 2-methyl-1-[(1R)-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethyl]indole-3-carboxylate;1,1,1-trifluoro-3-iodopropane

methyl 2-methyl-1-[(1R)-1-piperidin-4-ylethyl]indole-3-carboxylate;methyl 2-methyl-1-[(1R)-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethyl]indole-3-carboxylate;1,1,1-trifluoro-3-iodopropane (PubChem CID 157109998) has the molecular formula C42H55F6IN4O4 and a molecular weight of 920.82 g/mol. Its IUPAC name is methyl 2-methyl-1-[(1R)-1-piperidin-4-ylethyl]indole-3-carboxylate;methyl 2-methyl-1-[(1R)-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethyl]indole-3-carboxylate;1,1,1-trifluoro-3-iodopropane.

Molecular Properties

Compound Namemethyl 2-methyl-1-[(1R)-1-piperidin-4-ylethyl]indole-3-carboxylate;methyl 2-methyl-1-[(1R)-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethyl]indole-3-carboxylate;1,1,1-trifluoro-3-iodopropane
PubChem CID157109998
Molecular FormulaC42H55F6IN4O4
Molecular Weight920.82 g/mol
Exact Mass920.32
IUPAC Namemethyl 2-methyl-1-[(1R)-1-piperidin-4-ylethyl]indole-3-carboxylate;methyl 2-methyl-1-[(1R)-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethyl]indole-3-carboxylate;1,1,1-trifluoro-3-iodopropane
SMILESCOC(=O)c1c(C)n([C@H](C)C2CCN(CCC(F)(F)F)CC2)c2ccccc12.COC(=O)c1c(C)n([C@H](C)C2CCNCC2)c2ccccc12.FC(F)(F)CCI
InChIInChI=1S/C21H27F3N2O2.C18H24N2O2.C3H4F3I/c1-14(16-8-11-25(12-9-16)13-10-21(22,23)24)26-15(2)19(20(27)28-3)17-6-4-5-7-18(17)26;1-12(14-8-10-19-11-9-14)20-13(2)17(18(21)22-3)15-6-4-5-7-16(15)20;4-3(5,6)1-2-7/h4-7,14,16H,8-13H2,1-3H3;4-7,12,14,19H,8-11H2,1-3H3;1-2H2/t14-;12-;/m11./s1
InChIKeyAGSVAPPEZSMYSA-QUDZTJQOSA-N
XLogP10.63
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.82
LogP ≤ 510.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl 2-methyl-1-[(1R)-1-piperidin-4-ylethyl]indole-3-carboxylate;methyl 2-methyl-1-[(1R)-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethyl]indole-3-carboxylate;1,1,1-trifluoro-3-iodopropane with MolForge

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Related Compounds

(9-Methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2-fluoroethyl)-2-methylindole-3-carboxylate
CID 118436469
(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-Azabicyclo[3.2.1]octan-3-yl 1-(2,2,2-trifluoroethyl)indole-3-carboxylate
CID 90068412
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)-2-methylindole-3-carboxylate
CID 118436471
8-Azabicyclo[3.2.1]octan-3-yl 1-(2,2-difluoroethyl)indole-3-carboxylate
CID 118436670
US10660877, Example 495
CID 134329597
Methyl 1-[1-(4,4-difluorocyclohexyl)ethyl]-2-methylindole-3-carboxylate
CID 117778896
Methyl 2-methyl-1-[1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethyl]indole-3-carboxylate
CID 117889476
(R)-methyl 2-methyl-1-(1-(1-(3,3,3-trifluoropropyl)piperidin-4-yl)ethyl)-1H-indole-3-carboxylate
CID 117889477
Methyl 1-[1-[1-(2,2-difluoropropyl)piperidin-4-yl]ethyl]-2-methylindole-3-carboxylate
CID 117889635
(R)-methyl 1-(1-(1-(2,2-difluoropropyl)piperidin-4-yl)ethyl)-2-methyl-1H-indole-3-carboxylate
CID 117889636

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-1-[(1R)-1-piperidin-4-ylethyl]indole-3-carboxylate;methyl 2-methyl-1-[(1R)-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethyl]indole-3-carboxylate;1,1,1-trifluoro-3-iodopropane?
The IUPAC name of methyl 2-methyl-1-[(1R)-1-piperidin-4-ylethyl]indole-3-carboxylate;methyl 2-methyl-1-[(1R)-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethyl]indole-3-carboxylate;1,1,1-trifluoro-3-iodopropane (CID 157109998) is methyl 2-methyl-1-[(1R)-1-piperidin-4-ylethyl]indole-3-carboxylate;methyl 2-methyl-1-[(1R)-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethyl]indole-3-carboxylate;1,1,1-trifluoro-3-iodopropane.
What is the SMILES notation for methyl 2-methyl-1-[(1R)-1-piperidin-4-ylethyl]indole-3-carboxylate;methyl 2-methyl-1-[(1R)-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethyl]indole-3-carboxylate;1,1,1-trifluoro-3-iodopropane?
The canonical SMILES for methyl 2-methyl-1-[(1R)-1-piperidin-4-ylethyl]indole-3-carboxylate;methyl 2-methyl-1-[(1R)-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethyl]indole-3-carboxylate;1,1,1-trifluoro-3-iodopropane is COC(=O)c1c(C)n([C@H](C)C2CCN(CCC(F)(F)F)CC2)c2ccccc12.COC(=O)c1c(C)n([C@H](C)C2CCNCC2)c2ccccc12.FC(F)(F)CCI.
What is the InChIKey of methyl 2-methyl-1-[(1R)-1-piperidin-4-ylethyl]indole-3-carboxylate;methyl 2-methyl-1-[(1R)-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethyl]indole-3-carboxylate;1,1,1-trifluoro-3-iodopropane?
The InChIKey is AGSVAPPEZSMYSA-QUDZTJQOSA-N. The full InChI is InChI=1S/C21H27F3N2O2.C18H24N2O2.C3H4F3I/c1-14(16-8-11-25(12-9-16)13-10-21(22,23)24)26-15(2)19(20(27)28-3)17-6-4-5-7-18(17)26;1-12(14-8-10-19-11-9-14)20-13(2)17(18(21)22-3)15-6-4-5-7-16(15)20;4-3(5,6)1-2-7/h4-7,14,16H,8-13H2,1-3H3;4-7,12,14,19H,8-11H2,1-3H3;1-2H2/t14-;12-;/m11./s1.
What are the key properties of methyl 2-methyl-1-[(1R)-1-piperidin-4-ylethyl]indole-3-carboxylate;methyl 2-methyl-1-[(1R)-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethyl]indole-3-carboxylate;1,1,1-trifluoro-3-iodopropane?
methyl 2-methyl-1-[(1R)-1-piperidin-4-ylethyl]indole-3-carboxylate;methyl 2-methyl-1-[(1R)-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethyl]indole-3-carboxylate;1,1,1-trifluoro-3-iodopropane has a molecular weight of 920.82 g/mol, XLogP of 10.63, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-1-[(1R)-1-piperidin-4-ylethyl]indole-3-carboxylate;methyl 2-methyl-1-[(1R)-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethyl]indole-3-carboxylate;1,1,1-trifluoro-3-iodopropane is sourced from PubChem (CID 157109998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).