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

C26H31FN2O4 — CID 23651002

IUPAC3-[[2-[5-[(4-cyclohexyl-3-fluorophenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid
SMILESO=C(O)CCNCC(=O)N1CCc2cc(OCc3ccc(C4CCCCC4)c(F)c3)ccc21
InChIInChI=1S/C26H31FN2O4/c27-23-14-18(6-8-22(23)19-4-2-1-3-5-19)17-33-21-7-9-24-20(15-21)11-13-29(24)25(30)16-28-12-10-26(31)32/h6-9,14-15,19,28H,1-5,10-13,16-17H2,(H,31,32)
InChIKeyMXPSBRYTAYRKFR-UHFFFAOYSA-N
MW454.54 g/mol
LogP4.41
Rot. Bonds9

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

3-[[2-[5-[(4-cyclohexyl-3-fluorophenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid (PubChem CID 23651002) has the molecular formula C26H31FN2O4 and a molecular weight of 454.54 g/mol. Its IUPAC name is 3-[[2-[5-[(4-cyclohexyl-3-fluorophenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[5-[(4-cyclohexyl-3-fluorophenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid
PubChem CID23651002
Molecular FormulaC26H31FN2O4
Molecular Weight454.54 g/mol
Exact Mass454.23
IUPAC Name3-[[2-[5-[(4-cyclohexyl-3-fluorophenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid
SMILESO=C(O)CCNCC(=O)N1CCc2cc(OCc3ccc(C4CCCCC4)c(F)c3)ccc21
InChIInChI=1S/C26H31FN2O4/c27-23-14-18(6-8-22(23)19-4-2-1-3-5-19)17-33-21-7-9-24-20(15-21)11-13-29(24)25(30)16-28-12-10-26(31)32/h6-9,14-15,19,28H,1-5,10-13,16-17H2,(H,31,32)
InChIKeyMXPSBRYTAYRKFR-UHFFFAOYSA-N
XLogP4.41
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 54.41
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-3-fluorophenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[5-[(4-cyclohexyl-3-fluorophenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid (CID 23651002) is 3-[[2-[5-[(4-cyclohexyl-3-fluorophenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[5-[(4-cyclohexyl-3-fluorophenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[5-[(4-cyclohexyl-3-fluorophenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid is O=C(O)CCNCC(=O)N1CCc2cc(OCc3ccc(C4CCCCC4)c(F)c3)ccc21.
What is the InChIKey of 3-[[2-[5-[(4-cyclohexyl-3-fluorophenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid?
The InChIKey is MXPSBRYTAYRKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O4/c27-23-14-18(6-8-22(23)19-4-2-1-3-5-19)17-33-21-7-9-24-20(15-21)11-13-29(24)25(30)16-28-12-10-26(31)32/h6-9,14-15,19,28H,1-5,10-13,16-17H2,(H,31,32).
What are the key properties of 3-[[2-[5-[(4-cyclohexyl-3-fluorophenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid?
3-[[2-[5-[(4-cyclohexyl-3-fluorophenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid has a molecular weight of 454.54 g/mol, XLogP of 4.41, 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-3-fluorophenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 23651002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).