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

C25H27F3N2O4 — CID 58020651

IUPAC(3R)-4-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid
SMILESCN[C@H](CC(=O)O)C(=O)N1CCc2c1ccc(OCc1ccc(C3CC3)c(C(F)(F)F)c1)c2C
InChIInChI=1S/C25H27F3N2O4/c1-14-17-9-10-30(24(33)20(29-2)12-23(31)32)21(17)7-8-22(14)34-13-15-3-6-18(16-4-5-16)19(11-15)25(26,27)28/h3,6-8,11,16,20,29H,4-5,9-10,12-13H2,1-2H3,(H,31,32)/t20-/m1/s1
InChIKeyZJBRKFGOAXICEY-HXUWFJFHSA-N
MW476.50 g/mol
LogP4.42
Rot. Bonds8

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

(3R)-4-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid (PubChem CID 58020651) has the molecular formula C25H27F3N2O4 and a molecular weight of 476.50 g/mol. Its IUPAC name is (3R)-4-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-4-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid
PubChem CID58020651
Molecular FormulaC25H27F3N2O4
Molecular Weight476.50 g/mol
Exact Mass476.19
IUPAC Name(3R)-4-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid
SMILESCN[C@H](CC(=O)O)C(=O)N1CCc2c1ccc(OCc1ccc(C3CC3)c(C(F)(F)F)c1)c2C
InChIInChI=1S/C25H27F3N2O4/c1-14-17-9-10-30(24(33)20(29-2)12-23(31)32)21(17)7-8-22(14)34-13-15-3-6-18(16-4-5-16)19(11-15)25(26,27)28/h3,6-8,11,16,20,29H,4-5,9-10,12-13H2,1-2H3,(H,31,32)/t20-/m1/s1
InChIKeyZJBRKFGOAXICEY-HXUWFJFHSA-N
XLogP4.42
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[[4-cyano-7-[4-[(2R)-1,1,1-trifluoropropan-2-yl]phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid
CID 162685601
2-[[[4-cyano-7-[4-[(2S)-1,1,1-trifluoropropan-2-yl]phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid
CID 162685725
(3R)-4-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid
CID 17755250
3-[N-[2-[5-[[4-(Cyclohexyl)-2-(trifluoromethyl)phenyl]methoxy]indolin-1-yl]-2-oxoethyl]amino]propionic acid hydrochloride
CID 23650856
3-[[2-[5-[[4-Cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid
CID 23650857
3-[[2-[5-[Cyclohex-3-en-1-yl-[3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride
CID 23650860
3-[N-[2-[5-(4-Ethyl-3-trifluoromethylbenzyloxy)indolin-1-yl]-2-oxoethyl]amino]propionic acid hydrochloride
CID 23650997
3-[[2-[5-[[4-Ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid
CID 23650998
3-[N-[2-[5-[(4-Cyclohexyl-2-fluoro-phenyl)methoxy]indolin-1-yl]-2-oxoethyl]amino]propionic acid
CID 23650999
3-[N-[2-[5-[(4-Cyclohexyl-3-fluorophenyl)methoxy]indolin-1-yl]-2-oxoethyl]amino]propionic acid
CID 23651002
3-[n-[2-[5-[4-(1,1-Difluoro-2-methylpropyl)benzyloxy]indolin-1-yl]-2-oxoethyl]amino]propionic acid hydrochloride
CID 23651150
3-[[2-[5-[[4-(1,1-Difluoro-2-methylpropyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid
CID 23651151

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid?
The IUPAC name of (3R)-4-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid (CID 58020651) is (3R)-4-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid.
What is the SMILES notation for (3R)-4-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid?
The canonical SMILES for (3R)-4-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid is CN[C@H](CC(=O)O)C(=O)N1CCc2c1ccc(OCc1ccc(C3CC3)c(C(F)(F)F)c1)c2C.
What is the InChIKey of (3R)-4-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid?
The InChIKey is ZJBRKFGOAXICEY-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H27F3N2O4/c1-14-17-9-10-30(24(33)20(29-2)12-23(31)32)21(17)7-8-22(14)34-13-15-3-6-18(16-4-5-16)19(11-15)25(26,27)28/h3,6-8,11,16,20,29H,4-5,9-10,12-13H2,1-2H3,(H,31,32)/t20-/m1/s1.
What are the key properties of (3R)-4-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid?
(3R)-4-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid has a molecular weight of 476.50 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid is sourced from PubChem (CID 58020651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).