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

C30H32F2N2O3 — CID 58230586

IUPAC3-[2-fluoro-4-[[4-[(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]propanoic acid
SMILESCN1CC2(CCN(Cc3ccc(COc4ccc(CCC(=O)O)c(F)c4)cc3)CC2)c2cc(F)ccc21
InChIInChI=1S/C30H32F2N2O3/c1-33-20-30(26-16-24(31)8-10-28(26)33)12-14-34(15-13-30)18-21-2-4-22(5-3-21)19-37-25-9-6-23(27(32)17-25)7-11-29(35)36/h2-6,8-10,16-17H,7,11-15,18-20H2,1H3,(H,35,36)
InChIKeyMXLDVDGJYQVLSK-UHFFFAOYSA-N
MW506.59 g/mol
LogP5.54
Rot. Bonds8

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

3-[2-fluoro-4-[[4-[(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 58230586) has the molecular formula C30H32F2N2O3 and a molecular weight of 506.59 g/mol. Its IUPAC name is 3-[2-fluoro-4-[[4-[(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[[4-[(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]propanoic acid
PubChem CID58230586
Molecular FormulaC30H32F2N2O3
Molecular Weight506.59 g/mol
Exact Mass506.24
IUPAC Name3-[2-fluoro-4-[[4-[(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]propanoic acid
SMILESCN1CC2(CCN(Cc3ccc(COc4ccc(CCC(=O)O)c(F)c4)cc3)CC2)c2cc(F)ccc21
InChIInChI=1S/C30H32F2N2O3/c1-33-20-30(26-16-24(31)8-10-28(26)33)12-14-34(15-13-30)18-21-2-4-22(5-3-21)19-37-25-9-6-23(27(32)17-25)7-11-29(35)36/h2-6,8-10,16-17H,7,11-15,18-20H2,1H3,(H,35,36)
InChIKeyMXLDVDGJYQVLSK-UHFFFAOYSA-N
XLogP5.54
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.59
LogP ≤ 55.54
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-[(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-[[4-[(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]propanoic acid (CID 58230586) is 3-[2-fluoro-4-[[4-[(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[[4-[(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[[4-[(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]propanoic acid is CN1CC2(CCN(Cc3ccc(COc4ccc(CCC(=O)O)c(F)c4)cc3)CC2)c2cc(F)ccc21.
What is the InChIKey of 3-[2-fluoro-4-[[4-[(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is MXLDVDGJYQVLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N2O3/c1-33-20-30(26-16-24(31)8-10-28(26)33)12-14-34(15-13-30)18-21-2-4-22(5-3-21)19-37-25-9-6-23(27(32)17-25)7-11-29(35)36/h2-6,8-10,16-17H,7,11-15,18-20H2,1H3,(H,35,36).
What are the key properties of 3-[2-fluoro-4-[[4-[(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]propanoic acid?
3-[2-fluoro-4-[[4-[(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 506.59 g/mol, XLogP of 5.54, 8 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-[(5-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 58230586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).