2-benzyl-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoic acid

C23H27FN2O2 — CID 58977967

IUPAC2-benzyl-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoic acid
SMILESCN1CC2(CCN(CC(Cc3ccccc3)C(=O)O)CC2)c2cc(F)ccc21
InChIInChI=1S/C23H27FN2O2/c1-25-16-23(20-14-19(24)7-8-21(20)25)9-11-26(12-10-23)15-18(22(27)28)13-17-5-3-2-4-6-17/h2-8,14,18H,9-13,15-16H2,1H3,(H,27,28)
InChIKeyBEYJPRGAUOFZPF-UHFFFAOYSA-N
MW382.48 g/mol
LogP3.55
Rot. Bonds5

About 2-benzyl-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoic acid

2-benzyl-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoic acid (PubChem CID 58977967) has the molecular formula C23H27FN2O2 and a molecular weight of 382.48 g/mol. Its IUPAC name is 2-benzyl-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoic acid
PubChem CID58977967
Molecular FormulaC23H27FN2O2
Molecular Weight382.48 g/mol
Exact Mass382.21
IUPAC Name2-benzyl-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoic acid
SMILESCN1CC2(CCN(CC(Cc3ccccc3)C(=O)O)CC2)c2cc(F)ccc21
InChIInChI=1S/C23H27FN2O2/c1-25-16-23(20-14-19(24)7-8-21(20)25)9-11-26(12-10-23)15-18(22(27)28)13-17-5-3-2-4-6-17/h2-8,14,18H,9-13,15-16H2,1H3,(H,27,28)
InChIKeyBEYJPRGAUOFZPF-UHFFFAOYSA-N
XLogP3.55
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoic acid?
The IUPAC name of 2-benzyl-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoic acid (CID 58977967) is 2-benzyl-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoic acid.
What is the SMILES notation for 2-benzyl-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoic acid?
The canonical SMILES for 2-benzyl-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoic acid is CN1CC2(CCN(CC(Cc3ccccc3)C(=O)O)CC2)c2cc(F)ccc21.
What is the InChIKey of 2-benzyl-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoic acid?
The InChIKey is BEYJPRGAUOFZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O2/c1-25-16-23(20-14-19(24)7-8-21(20)25)9-11-26(12-10-23)15-18(22(27)28)13-17-5-3-2-4-6-17/h2-8,14,18H,9-13,15-16H2,1H3,(H,27,28).
What are the key properties of 2-benzyl-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoic acid?
2-benzyl-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoic acid has a molecular weight of 382.48 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)propanoic acid is sourced from PubChem (CID 58977967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).