3-[4-[[1-[(2,6-difluorophenyl)methyl]-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanoic acid

C25H22F3NO3 — CID 59368558

IUPAC3-[4-[[1-[(2,6-difluorophenyl)methyl]-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2cccc3c2N(Cc2c(F)cccc2F)CC3)cc1F
InChIInChI=1S/C25H22F3NO3/c26-21-5-2-6-22(27)20(21)14-29-12-11-17-3-1-4-18(25(17)29)15-32-19-9-7-16(23(28)13-19)8-10-24(30)31/h1-7,9,13H,8,10-12,14-15H2,(H,30,31)
InChIKeyKZRXLULYBZOVPX-UHFFFAOYSA-N
MW441.45 g/mol
LogP5.26
Rot. Bonds8

About 3-[4-[[1-[(2,6-difluorophenyl)methyl]-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanoic acid

3-[4-[[1-[(2,6-difluorophenyl)methyl]-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanoic acid (PubChem CID 59368558) has the molecular formula C25H22F3NO3 and a molecular weight of 441.45 g/mol. Its IUPAC name is 3-[4-[[1-[(2,6-difluorophenyl)methyl]-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[1-[(2,6-difluorophenyl)methyl]-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanoic acid
PubChem CID59368558
Molecular FormulaC25H22F3NO3
Molecular Weight441.45 g/mol
Exact Mass441.16
IUPAC Name3-[4-[[1-[(2,6-difluorophenyl)methyl]-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2cccc3c2N(Cc2c(F)cccc2F)CC3)cc1F
InChIInChI=1S/C25H22F3NO3/c26-21-5-2-6-22(27)20(21)14-29-12-11-17-3-1-4-18(25(17)29)15-32-19-9-7-16(23(28)13-19)8-10-24(30)31/h1-7,9,13H,8,10-12,14-15H2,(H,30,31)
InChIKeyKZRXLULYBZOVPX-UHFFFAOYSA-N
XLogP5.26
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.45
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-[(2,6-difluorophenyl)methyl]-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[1-[(2,6-difluorophenyl)methyl]-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanoic acid (CID 59368558) is 3-[4-[[1-[(2,6-difluorophenyl)methyl]-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[1-[(2,6-difluorophenyl)methyl]-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[1-[(2,6-difluorophenyl)methyl]-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanoic acid is O=C(O)CCc1ccc(OCc2cccc3c2N(Cc2c(F)cccc2F)CC3)cc1F.
What is the InChIKey of 3-[4-[[1-[(2,6-difluorophenyl)methyl]-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanoic acid?
The InChIKey is KZRXLULYBZOVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3NO3/c26-21-5-2-6-22(27)20(21)14-29-12-11-17-3-1-4-18(25(17)29)15-32-19-9-7-16(23(28)13-19)8-10-24(30)31/h1-7,9,13H,8,10-12,14-15H2,(H,30,31).
What are the key properties of 3-[4-[[1-[(2,6-difluorophenyl)methyl]-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanoic acid?
3-[4-[[1-[(2,6-difluorophenyl)methyl]-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanoic acid has a molecular weight of 441.45 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-[(2,6-difluorophenyl)methyl]-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 59368558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).