3-[4-[(4-fluorophenyl)methoxy]-3-(1-methylindol-5-yl)phenyl]propanoic acid

C25H22FNO3 — CID 22559125

IUPAC3-[4-[(4-fluorophenyl)methoxy]-3-(1-methylindol-5-yl)phenyl]propanoic acid
SMILESCn1ccc2cc(-c3cc(CCC(=O)O)ccc3OCc3ccc(F)cc3)ccc21
InChIInChI=1S/C25H22FNO3/c1-27-13-12-20-15-19(6-9-23(20)27)22-14-17(5-11-25(28)29)4-10-24(22)30-16-18-2-7-21(26)8-3-18/h2-4,6-10,12-15H,5,11,16H2,1H3,(H,28,29)
InChIKeyLZDBGRWRSYMSCO-UHFFFAOYSA-N
MW403.45 g/mol
LogP5.58
Rot. Bonds7

About 3-[4-[(4-fluorophenyl)methoxy]-3-(1-methylindol-5-yl)phenyl]propanoic acid

3-[4-[(4-fluorophenyl)methoxy]-3-(1-methylindol-5-yl)phenyl]propanoic acid (PubChem CID 22559125) has the molecular formula C25H22FNO3 and a molecular weight of 403.45 g/mol. Its IUPAC name is 3-[4-[(4-fluorophenyl)methoxy]-3-(1-methylindol-5-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(4-fluorophenyl)methoxy]-3-(1-methylindol-5-yl)phenyl]propanoic acid
PubChem CID22559125
Molecular FormulaC25H22FNO3
Molecular Weight403.45 g/mol
Exact Mass403.16
IUPAC Name3-[4-[(4-fluorophenyl)methoxy]-3-(1-methylindol-5-yl)phenyl]propanoic acid
SMILESCn1ccc2cc(-c3cc(CCC(=O)O)ccc3OCc3ccc(F)cc3)ccc21
InChIInChI=1S/C25H22FNO3/c1-27-13-12-20-15-19(6-9-23(20)27)22-14-17(5-11-25(28)29)4-10-24(22)30-16-18-2-7-21(26)8-3-18/h2-4,6-10,12-15H,5,11,16H2,1H3,(H,28,29)
InChIKeyLZDBGRWRSYMSCO-UHFFFAOYSA-N
XLogP5.58
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.45
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-fluorophenyl)methoxy]-3-(1-methylindol-5-yl)phenyl]propanoic acid?
The IUPAC name of 3-[4-[(4-fluorophenyl)methoxy]-3-(1-methylindol-5-yl)phenyl]propanoic acid (CID 22559125) is 3-[4-[(4-fluorophenyl)methoxy]-3-(1-methylindol-5-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(4-fluorophenyl)methoxy]-3-(1-methylindol-5-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(4-fluorophenyl)methoxy]-3-(1-methylindol-5-yl)phenyl]propanoic acid is Cn1ccc2cc(-c3cc(CCC(=O)O)ccc3OCc3ccc(F)cc3)ccc21.
What is the InChIKey of 3-[4-[(4-fluorophenyl)methoxy]-3-(1-methylindol-5-yl)phenyl]propanoic acid?
The InChIKey is LZDBGRWRSYMSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO3/c1-27-13-12-20-15-19(6-9-23(20)27)22-14-17(5-11-25(28)29)4-10-24(22)30-16-18-2-7-21(26)8-3-18/h2-4,6-10,12-15H,5,11,16H2,1H3,(H,28,29).
What are the key properties of 3-[4-[(4-fluorophenyl)methoxy]-3-(1-methylindol-5-yl)phenyl]propanoic acid?
3-[4-[(4-fluorophenyl)methoxy]-3-(1-methylindol-5-yl)phenyl]propanoic acid has a molecular weight of 403.45 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-fluorophenyl)methoxy]-3-(1-methylindol-5-yl)phenyl]propanoic acid is sourced from PubChem (CID 22559125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).