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

C28H33F3N2O4 — CID 162554433

IUPAC4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid
SMILESCNC(CC(=O)O)C(=O)N1CCc2c1ccc(OCc1ccc(C3CCCCC3)c(C(F)(F)F)c1)c2C
InChIInChI=1S/C28H33F3N2O4/c1-17-20-12-13-33(27(36)23(32-2)15-26(34)35)24(20)10-11-25(17)37-16-18-8-9-21(19-6-4-3-5-7-19)22(14-18)28(29,30)31/h8-11,14,19,23,32H,3-7,12-13,15-16H2,1-2H3,(H,34,35)
InChIKeyPYENBVDJPLMHEY-UHFFFAOYSA-N
MW518.58 g/mol
LogP5.59
Rot. Bonds8

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

4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid (PubChem CID 162554433) has the molecular formula C28H33F3N2O4 and a molecular weight of 518.58 g/mol. Its IUPAC name is 4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid
PubChem CID162554433
Molecular FormulaC28H33F3N2O4
Molecular Weight518.58 g/mol
Exact Mass518.24
IUPAC Name4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid
SMILESCNC(CC(=O)O)C(=O)N1CCc2c1ccc(OCc1ccc(C3CCCCC3)c(C(F)(F)F)c1)c2C
InChIInChI=1S/C28H33F3N2O4/c1-17-20-12-13-33(27(36)23(32-2)15-26(34)35)24(20)10-11-25(17)37-16-18-8-9-21(19-6-4-3-5-7-19)22(14-18)28(29,30)31/h8-11,14,19,23,32H,3-7,12-13,15-16H2,1-2H3,(H,34,35)
InChIKeyPYENBVDJPLMHEY-UHFFFAOYSA-N
XLogP5.59
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.58
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid?
The IUPAC name of 4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid (CID 162554433) is 4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid is CNC(CC(=O)O)C(=O)N1CCc2c1ccc(OCc1ccc(C3CCCCC3)c(C(F)(F)F)c1)c2C.
What is the InChIKey of 4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid?
The InChIKey is PYENBVDJPLMHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N2O4/c1-17-20-12-13-33(27(36)23(32-2)15-26(34)35)24(20)10-11-25(17)37-16-18-8-9-21(19-6-4-3-5-7-19)22(14-18)28(29,30)31/h8-11,14,19,23,32H,3-7,12-13,15-16H2,1-2H3,(H,34,35).
What are the key properties of 4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid?
4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid has a molecular weight of 518.58 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid is sourced from PubChem (CID 162554433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).