3-[4-[(4-fluoro-2-methylphenyl)-(1H-indol-6-yl)methoxy]phenyl]propanoic acid

C25H22FNO3 — CID 90133192

IUPAC3-[4-[(4-fluoro-2-methylphenyl)-(1H-indol-6-yl)methoxy]phenyl]propanoic acid
SMILESCc1cc(F)ccc1C(Oc1ccc(CCC(=O)O)cc1)c1ccc2cc[nH]c2c1
InChIInChI=1S/C25H22FNO3/c1-16-14-20(26)7-10-22(16)25(19-6-5-18-12-13-27-23(18)15-19)30-21-8-2-17(3-9-21)4-11-24(28)29/h2-3,5-10,12-15,25,27H,4,11H2,1H3,(H,28,29)
InChIKeyMBFFMDJORSRWQZ-UHFFFAOYSA-N
MW403.45 g/mol
LogP5.80
Rot. Bonds7

About 3-[4-[(4-fluoro-2-methylphenyl)-(1H-indol-6-yl)methoxy]phenyl]propanoic acid

3-[4-[(4-fluoro-2-methylphenyl)-(1H-indol-6-yl)methoxy]phenyl]propanoic acid (PubChem CID 90133192) has the molecular formula C25H22FNO3 and a molecular weight of 403.45 g/mol. Its IUPAC name is 3-[4-[(4-fluoro-2-methylphenyl)-(1H-indol-6-yl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(4-fluoro-2-methylphenyl)-(1H-indol-6-yl)methoxy]phenyl]propanoic acid
PubChem CID90133192
Molecular FormulaC25H22FNO3
Molecular Weight403.45 g/mol
Exact Mass403.16
IUPAC Name3-[4-[(4-fluoro-2-methylphenyl)-(1H-indol-6-yl)methoxy]phenyl]propanoic acid
SMILESCc1cc(F)ccc1C(Oc1ccc(CCC(=O)O)cc1)c1ccc2cc[nH]c2c1
InChIInChI=1S/C25H22FNO3/c1-16-14-20(26)7-10-22(16)25(19-6-5-18-12-13-27-23(18)15-19)30-21-8-2-17(3-9-21)4-11-24(28)29/h2-3,5-10,12-15,25,27H,4,11H2,1H3,(H,28,29)
InChIKeyMBFFMDJORSRWQZ-UHFFFAOYSA-N
XLogP5.80
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.45
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-fluoro-2-methylphenyl)-(1H-indol-6-yl)methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(4-fluoro-2-methylphenyl)-(1H-indol-6-yl)methoxy]phenyl]propanoic acid (CID 90133192) is 3-[4-[(4-fluoro-2-methylphenyl)-(1H-indol-6-yl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(4-fluoro-2-methylphenyl)-(1H-indol-6-yl)methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(4-fluoro-2-methylphenyl)-(1H-indol-6-yl)methoxy]phenyl]propanoic acid is Cc1cc(F)ccc1C(Oc1ccc(CCC(=O)O)cc1)c1ccc2cc[nH]c2c1.
What is the InChIKey of 3-[4-[(4-fluoro-2-methylphenyl)-(1H-indol-6-yl)methoxy]phenyl]propanoic acid?
The InChIKey is MBFFMDJORSRWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO3/c1-16-14-20(26)7-10-22(16)25(19-6-5-18-12-13-27-23(18)15-19)30-21-8-2-17(3-9-21)4-11-24(28)29/h2-3,5-10,12-15,25,27H,4,11H2,1H3,(H,28,29).
What are the key properties of 3-[4-[(4-fluoro-2-methylphenyl)-(1H-indol-6-yl)methoxy]phenyl]propanoic acid?
3-[4-[(4-fluoro-2-methylphenyl)-(1H-indol-6-yl)methoxy]phenyl]propanoic acid has a molecular weight of 403.45 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-fluoro-2-methylphenyl)-(1H-indol-6-yl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 90133192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).