ethyl 3-[methyl-[2-[5-methyl-5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-indol-1-yl]-2-oxoethyl]amino]propanoate

C29H39F3N2O4 — CID 71034203

IUPACethyl 3-[methyl-[2-[5-methyl-5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-indol-1-yl]-2-oxoethyl]amino]propanoate
SMILESCCOC(=O)CCN(C)CC(=O)N1CCC2=C1C=CC(C)(OCc1ccc(CC(C)C)c(C(F)(F)F)c1)C2
InChIInChI=1S/C29H39F3N2O4/c1-6-37-27(36)11-13-33(5)18-26(35)34-14-10-23-17-28(4,12-9-25(23)34)38-19-21-7-8-22(15-20(2)3)24(16-21)29(30,31)32/h7-9,12,16,20H,6,10-11,13-15,17-19H2,1-5H3
InChIKeyXBUALRPQKZYHPP-UHFFFAOYSA-N
MW536.64 g/mol
LogP5.51
Rot. Bonds11

About ethyl 3-[methyl-[2-[5-methyl-5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-indol-1-yl]-2-oxoethyl]amino]propanoate

ethyl 3-[methyl-[2-[5-methyl-5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-indol-1-yl]-2-oxoethyl]amino]propanoate (PubChem CID 71034203) has the molecular formula C29H39F3N2O4 and a molecular weight of 536.64 g/mol. Its IUPAC name is ethyl 3-[methyl-[2-[5-methyl-5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-indol-1-yl]-2-oxoethyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[methyl-[2-[5-methyl-5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-indol-1-yl]-2-oxoethyl]amino]propanoate
PubChem CID71034203
Molecular FormulaC29H39F3N2O4
Molecular Weight536.64 g/mol
Exact Mass536.29
IUPAC Nameethyl 3-[methyl-[2-[5-methyl-5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-indol-1-yl]-2-oxoethyl]amino]propanoate
SMILESCCOC(=O)CCN(C)CC(=O)N1CCC2=C1C=CC(C)(OCc1ccc(CC(C)C)c(C(F)(F)F)c1)C2
InChIInChI=1S/C29H39F3N2O4/c1-6-37-27(36)11-13-33(5)18-26(35)34-14-10-23-17-28(4,12-9-25(23)34)38-19-21-7-8-22(15-20(2)3)24(16-21)29(30,31)32/h7-9,12,16,20H,6,10-11,13-15,17-19H2,1-5H3
InChIKeyXBUALRPQKZYHPP-UHFFFAOYSA-N
XLogP5.51
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.64
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methoxyethane;3-[methyl-[2-[5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanal
CID 143575450
3-[methyl-[2-[5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanal
CID 143575451
ethyl 3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 157444674
ethyl 3-[methyl-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]amino]propanoate
CID 62011647
ethyl 3-[[4-(aminomethyl)phenyl]methyl-methylamino]propanoate
CID 63380492
ethyl 2-[2-(2-ethoxy-2-oxoethyl)-4-(2-methylpropyl)phenyl]acetate
CID 140674159
ethyl 2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetate
CID 60690805
ethyl 3-[[2-(aminomethyl)-4-fluorophenyl]methyl-methylamino]propanoate
CID 63380921
ethyl 3-[4-(2-aminoethoxy)-3-(trifluoromethyl)phenyl]propanoate
CID 164576666
tert-butyl 3-[[2-[5-[[3-methoxy-4-(2-methylpropyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 58020522
ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[4-propan-2-yl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate
CID 58020836
1-(2-methoxy-2-oxoethyl)-6-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid
CID 66852361

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[methyl-[2-[5-methyl-5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-indol-1-yl]-2-oxoethyl]amino]propanoate?
The IUPAC name of ethyl 3-[methyl-[2-[5-methyl-5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-indol-1-yl]-2-oxoethyl]amino]propanoate (CID 71034203) is ethyl 3-[methyl-[2-[5-methyl-5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-indol-1-yl]-2-oxoethyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[methyl-[2-[5-methyl-5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-indol-1-yl]-2-oxoethyl]amino]propanoate?
The canonical SMILES for ethyl 3-[methyl-[2-[5-methyl-5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-indol-1-yl]-2-oxoethyl]amino]propanoate is CCOC(=O)CCN(C)CC(=O)N1CCC2=C1C=CC(C)(OCc1ccc(CC(C)C)c(C(F)(F)F)c1)C2.
What is the InChIKey of ethyl 3-[methyl-[2-[5-methyl-5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-indol-1-yl]-2-oxoethyl]amino]propanoate?
The InChIKey is XBUALRPQKZYHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F3N2O4/c1-6-37-27(36)11-13-33(5)18-26(35)34-14-10-23-17-28(4,12-9-25(23)34)38-19-21-7-8-22(15-20(2)3)24(16-21)29(30,31)32/h7-9,12,16,20H,6,10-11,13-15,17-19H2,1-5H3.
What are the key properties of ethyl 3-[methyl-[2-[5-methyl-5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-indol-1-yl]-2-oxoethyl]amino]propanoate?
ethyl 3-[methyl-[2-[5-methyl-5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-indol-1-yl]-2-oxoethyl]amino]propanoate has a molecular weight of 536.64 g/mol, XLogP of 5.51, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[methyl-[2-[5-methyl-5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-indol-1-yl]-2-oxoethyl]amino]propanoate is sourced from PubChem (CID 71034203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).