3-[[2-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid

C27H31F3N2O4 — CID 23650857

IUPAC3-[[2-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid
SMILESO=C(O)CCNCC(=O)N1CCc2cc(OCc3ccc(C4CCCCC4)cc3C(F)(F)F)ccc21
InChIInChI=1S/C27H31F3N2O4/c28-27(29,30)23-15-19(18-4-2-1-3-5-18)6-7-21(23)17-36-22-8-9-24-20(14-22)11-13-32(24)25(33)16-31-12-10-26(34)35/h6-9,14-15,18,31H,1-5,10-13,16-17H2,(H,34,35)
InChIKeyZACJCETZRGXZKA-UHFFFAOYSA-N
MW504.55 g/mol
LogP5.29
Rot. Bonds9

About 3-[[2-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid

3-[[2-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid (PubChem CID 23650857) has the molecular formula C27H31F3N2O4 and a molecular weight of 504.55 g/mol. Its IUPAC name is 3-[[2-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid
PubChem CID23650857
Molecular FormulaC27H31F3N2O4
Molecular Weight504.55 g/mol
Exact Mass504.22
IUPAC Name3-[[2-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid
SMILESO=C(O)CCNCC(=O)N1CCc2cc(OCc3ccc(C4CCCCC4)cc3C(F)(F)F)ccc21
InChIInChI=1S/C27H31F3N2O4/c28-27(29,30)23-15-19(18-4-2-1-3-5-18)6-7-21(23)17-36-22-8-9-24-20(14-22)11-13-32(24)25(33)16-31-12-10-26(34)35/h6-9,14-15,18,31H,1-5,10-13,16-17H2,(H,34,35)
InChIKeyZACJCETZRGXZKA-UHFFFAOYSA-N
XLogP5.29
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.55
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid (CID 23650857) is 3-[[2-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid is O=C(O)CCNCC(=O)N1CCc2cc(OCc3ccc(C4CCCCC4)cc3C(F)(F)F)ccc21.
What is the InChIKey of 3-[[2-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid?
The InChIKey is ZACJCETZRGXZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N2O4/c28-27(29,30)23-15-19(18-4-2-1-3-5-18)6-7-21(23)17-36-22-8-9-24-20(14-22)11-13-32(24)25(33)16-31-12-10-26(34)35/h6-9,14-15,18,31H,1-5,10-13,16-17H2,(H,34,35).
What are the key properties of 3-[[2-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid?
3-[[2-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid has a molecular weight of 504.55 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 23650857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).