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

C31H35FN2O4 — CID 58230566

IUPAC3-[2-fluoro-4-[[3-methoxy-4-[(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]propanoic acid
SMILESCOc1cc(COc2ccc(CCC(=O)O)c(F)c2)ccc1CN1CCC2(CC1)CN(C)c1ccccc12
InChIInChI=1S/C31H35FN2O4/c1-33-21-31(26-5-3-4-6-28(26)33)13-15-34(16-14-31)19-24-8-7-22(17-29(24)37-2)20-38-25-11-9-23(27(32)18-25)10-12-30(35)36/h3-9,11,17-18H,10,12-16,19-21H2,1-2H3,(H,35,36)
InChIKeyMTSCTRIFKKAIKU-UHFFFAOYSA-N
MW518.63 g/mol
LogP5.41
Rot. Bonds9

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

3-[2-fluoro-4-[[3-methoxy-4-[(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 58230566) has the molecular formula C31H35FN2O4 and a molecular weight of 518.63 g/mol. Its IUPAC name is 3-[2-fluoro-4-[[3-methoxy-4-[(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[[3-methoxy-4-[(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]propanoic acid
PubChem CID58230566
Molecular FormulaC31H35FN2O4
Molecular Weight518.63 g/mol
Exact Mass518.26
IUPAC Name3-[2-fluoro-4-[[3-methoxy-4-[(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]propanoic acid
SMILESCOc1cc(COc2ccc(CCC(=O)O)c(F)c2)ccc1CN1CCC2(CC1)CN(C)c1ccccc12
InChIInChI=1S/C31H35FN2O4/c1-33-21-31(26-5-3-4-6-28(26)33)13-15-34(16-14-31)19-24-8-7-22(17-29(24)37-2)20-38-25-11-9-23(27(32)18-25)10-12-30(35)36/h3-9,11,17-18H,10,12-16,19-21H2,1-2H3,(H,35,36)
InChIKeyMTSCTRIFKKAIKU-UHFFFAOYSA-N
XLogP5.41
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.63
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[[3-methoxy-4-[(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-[[3-methoxy-4-[(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]propanoic acid (CID 58230566) is 3-[2-fluoro-4-[[3-methoxy-4-[(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-[[3-methoxy-4-[(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[[3-methoxy-4-[(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]propanoic acid is COc1cc(COc2ccc(CCC(=O)O)c(F)c2)ccc1CN1CCC2(CC1)CN(C)c1ccccc12.
What is the InChIKey of 3-[2-fluoro-4-[[3-methoxy-4-[(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is MTSCTRIFKKAIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN2O4/c1-33-21-31(26-5-3-4-6-28(26)33)13-15-34(16-14-31)19-24-8-7-22(17-29(24)37-2)20-38-25-11-9-23(27(32)18-25)10-12-30(35)36/h3-9,11,17-18H,10,12-16,19-21H2,1-2H3,(H,35,36).
What are the key properties of 3-[2-fluoro-4-[[3-methoxy-4-[(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]propanoic acid?
3-[2-fluoro-4-[[3-methoxy-4-[(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 518.63 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[[3-methoxy-4-[(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 58230566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).