methyl 1-(2-aminoethyl)-3-(2,2,2-trifluoroethyl)-2,3-dihydroindole-4-carboxylate;2,2,2-trifluoroacetic acid

C16H18F6N2O4 — CID 118050141

IUPACmethyl 1-(2-aminoethyl)-3-(2,2,2-trifluoroethyl)-2,3-dihydroindole-4-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1cccc2c1C(CC(F)(F)F)CN2CCN.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17F3N2O2.C2HF3O2/c1-21-13(20)10-3-2-4-11-12(10)9(7-14(15,16)17)8-19(11)6-5-18;3-2(4,5)1(6)7/h2-4,9H,5-8,18H2,1H3;(H,6,7)
InChIKeyUVFIRDXKKAGYRN-UHFFFAOYSA-N
MW416.32 g/mol
LogP2.92
Rot. Bonds4

About methyl 1-(2-aminoethyl)-3-(2,2,2-trifluoroethyl)-2,3-dihydroindole-4-carboxylate;2,2,2-trifluoroacetic acid

methyl 1-(2-aminoethyl)-3-(2,2,2-trifluoroethyl)-2,3-dihydroindole-4-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 118050141) has the molecular formula C16H18F6N2O4 and a molecular weight of 416.32 g/mol. Its IUPAC name is methyl 1-(2-aminoethyl)-3-(2,2,2-trifluoroethyl)-2,3-dihydroindole-4-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 1-(2-aminoethyl)-3-(2,2,2-trifluoroethyl)-2,3-dihydroindole-4-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID118050141
Molecular FormulaC16H18F6N2O4
Molecular Weight416.32 g/mol
Exact Mass416.12
IUPAC Namemethyl 1-(2-aminoethyl)-3-(2,2,2-trifluoroethyl)-2,3-dihydroindole-4-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1cccc2c1C(CC(F)(F)F)CN2CCN.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17F3N2O2.C2HF3O2/c1-21-13(20)10-3-2-4-11-12(10)9(7-14(15,16)17)8-19(11)6-5-18;3-2(4,5)1(6)7/h2-4,9H,5-8,18H2,1H3;(H,6,7)
InChIKeyUVFIRDXKKAGYRN-UHFFFAOYSA-N
XLogP2.92
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 1-(2-aminoethyl)-3-(2,2,2-trifluoroethyl)-2,3-dihydroindole-4-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[(4S,10S)-10-amino-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-24-yl]methyl acetate;2,2,2-trifluoroacetic acid
CID 46905362
US11787802, Example 54
CID 169489624
Methyl 2,3-dihydro-1H-indole-4-carboxylate
CID 16244442
methyl 2,3-dihydro-1H-indole-4-carboxylate hydrochloride
CID 53302065
2,3-dihydro-1H-indole-4-carboxylic acid hydrochloride
CID 53407267
2,3-Dihydro-1H-indole-4-carboxylic acid
CID 21982328
methyl 3-fluoro-2,3-dihydro-1H-indole-6-carboxylate
CID 67564387
Methyl 4-(4-amino-2-oxo-pyrrolidin-1-yl)-2-methyl-benzoate trifluoroacetate
CID 68581898
methyl 6-fluoro-2-[4-[[methoxycarbonyl(methyl)amino]methyl]phenyl]-2,3-dihydro-1H-indole-4-carboxylate
CID 71131711
Methyl 1-(3-fluoropropyl)-2,3-dihydroindole-4-carboxylate
CID 89519621
2-[2-[4-Fluoro-2-methoxycarbonyl-6-[(2,2,2-trifluoroacetyl)amino]phenyl]ethynyl]-2-methylpyrrolidine-1-carboxylic acid
CID 89657604
methyl 5-fluoro-2,3-dihydro-1H-indole-4-carboxylate
CID 117110540

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-aminoethyl)-3-(2,2,2-trifluoroethyl)-2,3-dihydroindole-4-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 1-(2-aminoethyl)-3-(2,2,2-trifluoroethyl)-2,3-dihydroindole-4-carboxylate;2,2,2-trifluoroacetic acid (CID 118050141) is methyl 1-(2-aminoethyl)-3-(2,2,2-trifluoroethyl)-2,3-dihydroindole-4-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 1-(2-aminoethyl)-3-(2,2,2-trifluoroethyl)-2,3-dihydroindole-4-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 1-(2-aminoethyl)-3-(2,2,2-trifluoroethyl)-2,3-dihydroindole-4-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)c1cccc2c1C(CC(F)(F)F)CN2CCN.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 1-(2-aminoethyl)-3-(2,2,2-trifluoroethyl)-2,3-dihydroindole-4-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is UVFIRDXKKAGYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2.C2HF3O2/c1-21-13(20)10-3-2-4-11-12(10)9(7-14(15,16)17)8-19(11)6-5-18;3-2(4,5)1(6)7/h2-4,9H,5-8,18H2,1H3;(H,6,7).
What are the key properties of methyl 1-(2-aminoethyl)-3-(2,2,2-trifluoroethyl)-2,3-dihydroindole-4-carboxylate;2,2,2-trifluoroacetic acid?
methyl 1-(2-aminoethyl)-3-(2,2,2-trifluoroethyl)-2,3-dihydroindole-4-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 416.32 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-aminoethyl)-3-(2,2,2-trifluoroethyl)-2,3-dihydroindole-4-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118050141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).