3-[2-fluoro-4-[[4-[(1-phenylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]propanoic acid

C35H35FN2O3 — CID 58230560

IUPAC3-[2-fluoro-4-[[4-[(1-phenylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2ccc(CN3CCC4(CC3)CN(c3ccccc3)c3ccccc34)cc2)cc1F
InChIInChI=1S/C35H35FN2O3/c36-32-22-30(16-14-28(32)15-17-34(39)40)41-24-27-12-10-26(11-13-27)23-37-20-18-35(19-21-37)25-38(29-6-2-1-3-7-29)33-9-5-4-8-31(33)35/h1-14,16,22H,15,17-21,23-25H2,(H,39,40)
InChIKeyANPRGZIBLJOVSS-UHFFFAOYSA-N
MW550.67 g/mol
LogP7.11
Rot. Bonds9

About 3-[2-fluoro-4-[[4-[(1-phenylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]propanoic acid

3-[2-fluoro-4-[[4-[(1-phenylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 58230560) has the molecular formula C35H35FN2O3 and a molecular weight of 550.67 g/mol. Its IUPAC name is 3-[2-fluoro-4-[[4-[(1-phenylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[[4-[(1-phenylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]propanoic acid
PubChem CID58230560
Molecular FormulaC35H35FN2O3
Molecular Weight550.67 g/mol
Exact Mass550.26
IUPAC Name3-[2-fluoro-4-[[4-[(1-phenylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2ccc(CN3CCC4(CC3)CN(c3ccccc3)c3ccccc34)cc2)cc1F
InChIInChI=1S/C35H35FN2O3/c36-32-22-30(16-14-28(32)15-17-34(39)40)41-24-27-12-10-26(11-13-27)23-37-20-18-35(19-21-37)25-38(29-6-2-1-3-7-29)33-9-5-4-8-31(33)35/h1-14,16,22H,15,17-21,23-25H2,(H,39,40)
InChIKeyANPRGZIBLJOVSS-UHFFFAOYSA-N
XLogP7.11
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.67
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[[4-[(1-phenylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-[[4-[(1-phenylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]propanoic acid (CID 58230560) is 3-[2-fluoro-4-[[4-[(1-phenylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[[4-[(1-phenylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[[4-[(1-phenylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]propanoic acid is O=C(O)CCc1ccc(OCc2ccc(CN3CCC4(CC3)CN(c3ccccc3)c3ccccc34)cc2)cc1F.
What is the InChIKey of 3-[2-fluoro-4-[[4-[(1-phenylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is ANPRGZIBLJOVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN2O3/c36-32-22-30(16-14-28(32)15-17-34(39)40)41-24-27-12-10-26(11-13-27)23-37-20-18-35(19-21-37)25-38(29-6-2-1-3-7-29)33-9-5-4-8-31(33)35/h1-14,16,22H,15,17-21,23-25H2,(H,39,40).
What are the key properties of 3-[2-fluoro-4-[[4-[(1-phenylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]propanoic acid?
3-[2-fluoro-4-[[4-[(1-phenylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 550.67 g/mol, XLogP of 7.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[[4-[(1-phenylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 58230560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).