3-[2-fluoro-4-[[1-(3-phenylpropanoyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid

C27H26FNO4 — CID 59368644

IUPAC3-[2-fluoro-4-[[1-(3-phenylpropanoyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2cccc3c2N(C(=O)CCc2ccccc2)CC3)cc1F
InChIInChI=1S/C27H26FNO4/c28-24-17-23(12-10-20(24)11-14-26(31)32)33-18-22-8-4-7-21-15-16-29(27(21)22)25(30)13-9-19-5-2-1-3-6-19/h1-8,10,12,17H,9,11,13-16,18H2,(H,31,32)
InChIKeyWTRAIYISCLJVSW-UHFFFAOYSA-N
MW447.51 g/mol
LogP4.94
Rot. Bonds9

About 3-[2-fluoro-4-[[1-(3-phenylpropanoyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid

3-[2-fluoro-4-[[1-(3-phenylpropanoyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid (PubChem CID 59368644) has the molecular formula C27H26FNO4 and a molecular weight of 447.51 g/mol. Its IUPAC name is 3-[2-fluoro-4-[[1-(3-phenylpropanoyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[[1-(3-phenylpropanoyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid
PubChem CID59368644
Molecular FormulaC27H26FNO4
Molecular Weight447.51 g/mol
Exact Mass447.18
IUPAC Name3-[2-fluoro-4-[[1-(3-phenylpropanoyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2cccc3c2N(C(=O)CCc2ccccc2)CC3)cc1F
InChIInChI=1S/C27H26FNO4/c28-24-17-23(12-10-20(24)11-14-26(31)32)33-18-22-8-4-7-21-15-16-29(27(21)22)25(30)13-9-19-5-2-1-3-6-19/h1-8,10,12,17H,9,11,13-16,18H2,(H,31,32)
InChIKeyWTRAIYISCLJVSW-UHFFFAOYSA-N
XLogP4.94
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[[1-(3-phenylpropanoyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-[[1-(3-phenylpropanoyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid (CID 59368644) is 3-[2-fluoro-4-[[1-(3-phenylpropanoyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[[1-(3-phenylpropanoyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[[1-(3-phenylpropanoyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid is O=C(O)CCc1ccc(OCc2cccc3c2N(C(=O)CCc2ccccc2)CC3)cc1F.
What is the InChIKey of 3-[2-fluoro-4-[[1-(3-phenylpropanoyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid?
The InChIKey is WTRAIYISCLJVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO4/c28-24-17-23(12-10-20(24)11-14-26(31)32)33-18-22-8-4-7-21-15-16-29(27(21)22)25(30)13-9-19-5-2-1-3-6-19/h1-8,10,12,17H,9,11,13-16,18H2,(H,31,32).
What are the key properties of 3-[2-fluoro-4-[[1-(3-phenylpropanoyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid?
3-[2-fluoro-4-[[1-(3-phenylpropanoyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid has a molecular weight of 447.51 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[[1-(3-phenylpropanoyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 59368644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).