(3R)-4-[5-[[4-cyclopropyl-2-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid

C24H25F3N2O5 — CID 42623866

IUPAC(3R)-4-[5-[[4-cyclopropyl-2-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid
SMILESCN[C@H](CC(=O)O)C(=O)N1CCc2cc(OCc3ccc(C4CC4)cc3OC(F)(F)F)ccc21
InChIInChI=1S/C24H25F3N2O5/c1-28-19(12-22(30)31)23(32)29-9-8-16-10-18(6-7-20(16)29)33-13-17-5-4-15(14-2-3-14)11-21(17)34-24(25,26)27/h4-7,10-11,14,19,28H,2-3,8-9,12-13H2,1H3,(H,30,31)/t19-/m1/s1
InChIKeyLEAXQDDWKUAUEQ-LJQANCHMSA-N
MW478.47 g/mol
LogP3.99
Rot. Bonds9

About (3R)-4-[5-[[4-cyclopropyl-2-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid

(3R)-4-[5-[[4-cyclopropyl-2-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid (PubChem CID 42623866) has the molecular formula C24H25F3N2O5 and a molecular weight of 478.47 g/mol. Its IUPAC name is (3R)-4-[5-[[4-cyclopropyl-2-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-4-[5-[[4-cyclopropyl-2-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid
PubChem CID42623866
Molecular FormulaC24H25F3N2O5
Molecular Weight478.47 g/mol
Exact Mass478.17
IUPAC Name(3R)-4-[5-[[4-cyclopropyl-2-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid
SMILESCN[C@H](CC(=O)O)C(=O)N1CCc2cc(OCc3ccc(C4CC4)cc3OC(F)(F)F)ccc21
InChIInChI=1S/C24H25F3N2O5/c1-28-19(12-22(30)31)23(32)29-9-8-16-10-18(6-7-20(16)29)33-13-17-5-4-15(14-2-3-14)11-21(17)34-24(25,26)27/h4-7,10-11,14,19,28H,2-3,8-9,12-13H2,1H3,(H,30,31)/t19-/m1/s1
InChIKeyLEAXQDDWKUAUEQ-LJQANCHMSA-N
XLogP3.99
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid
CID 58020835
3-(methylamino)-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid
CID 58020495
1-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethanone
CID 143575673
tert-butyl (2R)-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 140545431
2-amino-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid;hydrochloride
CID 68834394
(3R)-4-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid
CID 58020651
(3R)-4-[5-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid
CID 58020654
(2R)-2-(methylamino)-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid
CID 140545443
(3R)-3-(methylamino)-4-[7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
CID 58020925
4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid
CID 162554433
(3S)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid
CID 58020730
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate
CID 68831261

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[5-[[4-cyclopropyl-2-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid?
The IUPAC name of (3R)-4-[5-[[4-cyclopropyl-2-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid (CID 42623866) is (3R)-4-[5-[[4-cyclopropyl-2-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid.
What is the SMILES notation for (3R)-4-[5-[[4-cyclopropyl-2-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid?
The canonical SMILES for (3R)-4-[5-[[4-cyclopropyl-2-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid is CN[C@H](CC(=O)O)C(=O)N1CCc2cc(OCc3ccc(C4CC4)cc3OC(F)(F)F)ccc21.
What is the InChIKey of (3R)-4-[5-[[4-cyclopropyl-2-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid?
The InChIKey is LEAXQDDWKUAUEQ-LJQANCHMSA-N. The full InChI is InChI=1S/C24H25F3N2O5/c1-28-19(12-22(30)31)23(32)29-9-8-16-10-18(6-7-20(16)29)33-13-17-5-4-15(14-2-3-14)11-21(17)34-24(25,26)27/h4-7,10-11,14,19,28H,2-3,8-9,12-13H2,1H3,(H,30,31)/t19-/m1/s1.
What are the key properties of (3R)-4-[5-[[4-cyclopropyl-2-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid?
(3R)-4-[5-[[4-cyclopropyl-2-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid has a molecular weight of 478.47 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[5-[[4-cyclopropyl-2-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid is sourced from PubChem (CID 42623866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).