2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)propanoic acid

C23H24F2N2O4 — CID 11704666

IUPAC2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)propanoic acid
SMILESCN1C(=O)C2(CCN(CC(Cc3cc(O)ccc3F)C(=O)O)CC2)c2cc(F)ccc21
InChIInChI=1S/C23H24F2N2O4/c1-26-20-5-2-16(24)12-18(20)23(22(26)31)6-8-27(9-7-23)13-15(21(29)30)10-14-11-17(28)3-4-19(14)25/h2-5,11-12,15,28H,6-10,13H2,1H3,(H,29,30)
InChIKeyXCWYGESZTTZNFW-UHFFFAOYSA-N
MW430.45 g/mol
LogP2.92
Rot. Bonds5

About 2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)propanoic acid

2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)propanoic acid (PubChem CID 11704666) has the molecular formula C23H24F2N2O4 and a molecular weight of 430.45 g/mol. Its IUPAC name is 2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)propanoic acid.

Molecular Properties

Compound Name2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)propanoic acid
PubChem CID11704666
Molecular FormulaC23H24F2N2O4
Molecular Weight430.45 g/mol
Exact Mass430.17
IUPAC Name2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)propanoic acid
SMILESCN1C(=O)C2(CCN(CC(Cc3cc(O)ccc3F)C(=O)O)CC2)c2cc(F)ccc21
InChIInChI=1S/C23H24F2N2O4/c1-26-20-5-2-16(24)12-18(20)23(22(26)31)6-8-27(9-7-23)13-15(21(29)30)10-14-11-17(28)3-4-19(14)25/h2-5,11-12,15,28H,6-10,13H2,1H3,(H,29,30)
InChIKeyXCWYGESZTTZNFW-UHFFFAOYSA-N
XLogP2.92
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)propanoic acid?
The IUPAC name of 2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)propanoic acid (CID 11704666) is 2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)propanoic acid.
What is the SMILES notation for 2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)propanoic acid?
The canonical SMILES for 2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)propanoic acid is CN1C(=O)C2(CCN(CC(Cc3cc(O)ccc3F)C(=O)O)CC2)c2cc(F)ccc21.
What is the InChIKey of 2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)propanoic acid?
The InChIKey is XCWYGESZTTZNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N2O4/c1-26-20-5-2-16(24)12-18(20)23(22(26)31)6-8-27(9-7-23)13-15(21(29)30)10-14-11-17(28)3-4-19(14)25/h2-5,11-12,15,28H,6-10,13H2,1H3,(H,29,30).
What are the key properties of 2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)propanoic acid?
2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)propanoic acid has a molecular weight of 430.45 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(5-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)propanoic acid is sourced from PubChem (CID 11704666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).