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

C26H26FNO3 — CID 59368568

IUPAC3-[2-fluoro-4-[[1-(2-phenylethyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2cccc3c2N(CCc2ccccc2)CC3)cc1F
InChIInChI=1S/C26H26FNO3/c27-24-17-23(11-9-20(24)10-12-25(29)30)31-18-22-8-4-7-21-14-16-28(26(21)22)15-13-19-5-2-1-3-6-19/h1-9,11,17H,10,12-16,18H2,(H,29,30)
InChIKeyABSVMJBCMOZFDK-UHFFFAOYSA-N
MW419.50 g/mol
LogP5.03
Rot. Bonds9

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

3-[2-fluoro-4-[[1-(2-phenylethyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid (PubChem CID 59368568) has the molecular formula C26H26FNO3 and a molecular weight of 419.50 g/mol. Its IUPAC name is 3-[2-fluoro-4-[[1-(2-phenylethyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[[1-(2-phenylethyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid
PubChem CID59368568
Molecular FormulaC26H26FNO3
Molecular Weight419.50 g/mol
Exact Mass419.19
IUPAC Name3-[2-fluoro-4-[[1-(2-phenylethyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2cccc3c2N(CCc2ccccc2)CC3)cc1F
InChIInChI=1S/C26H26FNO3/c27-24-17-23(11-9-20(24)10-12-25(29)30)31-18-22-8-4-7-21-14-16-28(26(21)22)15-13-19-5-2-1-3-6-19/h1-9,11,17H,10,12-16,18H2,(H,29,30)
InChIKeyABSVMJBCMOZFDK-UHFFFAOYSA-N
XLogP5.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 55.03
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-(2-phenylethyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-[[1-(2-phenylethyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid (CID 59368568) is 3-[2-fluoro-4-[[1-(2-phenylethyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[[1-(2-phenylethyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[[1-(2-phenylethyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid is O=C(O)CCc1ccc(OCc2cccc3c2N(CCc2ccccc2)CC3)cc1F.
What is the InChIKey of 3-[2-fluoro-4-[[1-(2-phenylethyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid?
The InChIKey is ABSVMJBCMOZFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO3/c27-24-17-23(11-9-20(24)10-12-25(29)30)31-18-22-8-4-7-21-14-16-28(26(21)22)15-13-19-5-2-1-3-6-19/h1-9,11,17H,10,12-16,18H2,(H,29,30).
What are the key properties of 3-[2-fluoro-4-[[1-(2-phenylethyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid?
3-[2-fluoro-4-[[1-(2-phenylethyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid has a molecular weight of 419.50 g/mol, XLogP of 5.03, 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-(2-phenylethyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 59368568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).