3-[4-[(1-benzoyl-2,3-dihydroindol-7-yl)methoxy]-2-fluorophenyl]propanoic acid

C25H22FNO4 — CID 59369204

IUPAC3-[4-[(1-benzoyl-2,3-dihydroindol-7-yl)methoxy]-2-fluorophenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2cccc3c2N(C(=O)c2ccccc2)CC3)cc1F
InChIInChI=1S/C25H22FNO4/c26-22-15-21(11-9-17(22)10-12-23(28)29)31-16-20-8-4-7-18-13-14-27(24(18)20)25(30)19-5-2-1-3-6-19/h1-9,11,15H,10,12-14,16H2,(H,28,29)
InChIKeyMRQFRBHCJDHNHC-UHFFFAOYSA-N
MW419.45 g/mol
LogP4.62
Rot. Bonds7

About 3-[4-[(1-benzoyl-2,3-dihydroindol-7-yl)methoxy]-2-fluorophenyl]propanoic acid

3-[4-[(1-benzoyl-2,3-dihydroindol-7-yl)methoxy]-2-fluorophenyl]propanoic acid (PubChem CID 59369204) has the molecular formula C25H22FNO4 and a molecular weight of 419.45 g/mol. Its IUPAC name is 3-[4-[(1-benzoyl-2,3-dihydroindol-7-yl)methoxy]-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(1-benzoyl-2,3-dihydroindol-7-yl)methoxy]-2-fluorophenyl]propanoic acid
PubChem CID59369204
Molecular FormulaC25H22FNO4
Molecular Weight419.45 g/mol
Exact Mass419.15
IUPAC Name3-[4-[(1-benzoyl-2,3-dihydroindol-7-yl)methoxy]-2-fluorophenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2cccc3c2N(C(=O)c2ccccc2)CC3)cc1F
InChIInChI=1S/C25H22FNO4/c26-22-15-21(11-9-17(22)10-12-23(28)29)31-16-20-8-4-7-18-13-14-27(24(18)20)25(30)19-5-2-1-3-6-19/h1-9,11,15H,10,12-14,16H2,(H,28,29)
InChIKeyMRQFRBHCJDHNHC-UHFFFAOYSA-N
XLogP4.62
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1-benzoyl-2,3-dihydroindol-7-yl)methoxy]-2-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[(1-benzoyl-2,3-dihydroindol-7-yl)methoxy]-2-fluorophenyl]propanoic acid (CID 59369204) is 3-[4-[(1-benzoyl-2,3-dihydroindol-7-yl)methoxy]-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(1-benzoyl-2,3-dihydroindol-7-yl)methoxy]-2-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[(1-benzoyl-2,3-dihydroindol-7-yl)methoxy]-2-fluorophenyl]propanoic acid is O=C(O)CCc1ccc(OCc2cccc3c2N(C(=O)c2ccccc2)CC3)cc1F.
What is the InChIKey of 3-[4-[(1-benzoyl-2,3-dihydroindol-7-yl)methoxy]-2-fluorophenyl]propanoic acid?
The InChIKey is MRQFRBHCJDHNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO4/c26-22-15-21(11-9-17(22)10-12-23(28)29)31-16-20-8-4-7-18-13-14-27(24(18)20)25(30)19-5-2-1-3-6-19/h1-9,11,15H,10,12-14,16H2,(H,28,29).
What are the key properties of 3-[4-[(1-benzoyl-2,3-dihydroindol-7-yl)methoxy]-2-fluorophenyl]propanoic acid?
3-[4-[(1-benzoyl-2,3-dihydroindol-7-yl)methoxy]-2-fluorophenyl]propanoic acid has a molecular weight of 419.45 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1-benzoyl-2,3-dihydroindol-7-yl)methoxy]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 59369204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).