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

C23H25FN2O4 — CID 11690116

IUPAC2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)propanoic acid
SMILESCN1C(=O)C2(CCN(CC(Cc3cc(O)ccc3F)C(=O)O)CC2)c2ccccc21
InChIInChI=1S/C23H25FN2O4/c1-25-20-5-3-2-4-18(20)23(22(25)30)8-10-26(11-9-23)14-16(21(28)29)12-15-13-17(27)6-7-19(15)24/h2-7,13,16,27H,8-12,14H2,1H3,(H,28,29)
InChIKeyZLDHFHPJFJDUCA-UHFFFAOYSA-N
MW412.46 g/mol
LogP2.78
Rot. Bonds5

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

2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)propanoic acid (PubChem CID 11690116) has the molecular formula C23H25FN2O4 and a molecular weight of 412.46 g/mol. Its IUPAC name is 2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)propanoic acid.

Molecular Properties

Compound Name2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)propanoic acid
PubChem CID11690116
Molecular FormulaC23H25FN2O4
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)propanoic acid
SMILESCN1C(=O)C2(CCN(CC(Cc3cc(O)ccc3F)C(=O)O)CC2)c2ccccc21
InChIInChI=1S/C23H25FN2O4/c1-25-20-5-3-2-4-18(20)23(22(25)30)8-10-26(11-9-23)14-16(21(28)29)12-15-13-17(27)6-7-19(15)24/h2-7,13,16,27H,8-12,14H2,1H3,(H,28,29)
InChIKeyZLDHFHPJFJDUCA-UHFFFAOYSA-N
XLogP2.78
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 52.78
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-(1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)propanoic acid?
The IUPAC name of 2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)propanoic acid (CID 11690116) is 2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(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-(1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)propanoic acid?
The canonical SMILES for 2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(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)c2ccccc21.
What is the InChIKey of 2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)propanoic acid?
The InChIKey is ZLDHFHPJFJDUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O4/c1-25-20-5-3-2-4-18(20)23(22(25)30)8-10-26(11-9-23)14-16(21(28)29)12-15-13-17(27)6-7-19(15)24/h2-7,13,16,27H,8-12,14H2,1H3,(H,28,29).
What are the key properties of 2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)propanoic acid?
2-[(2-fluoro-5-hydroxyphenyl)methyl]-3-(1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)propanoic acid has a molecular weight of 412.46 g/mol, XLogP of 2.78, 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-(1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)propanoic acid is sourced from PubChem (CID 11690116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).