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

C31H35FN2O3 — CID 58230568

IUPAC3-[4-[[4-[(1,5-dimethylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid
SMILESCc1ccc2c(c1)C1(CCN(Cc3ccc(COc4ccc(CCC(=O)O)c(F)c4)cc3)CC1)CN2C
InChIInChI=1S/C31H35FN2O3/c1-22-3-11-29-27(17-22)31(21-33(29)2)13-15-34(16-14-31)19-23-4-6-24(7-5-23)20-37-26-10-8-25(28(32)18-26)9-12-30(35)36/h3-8,10-11,17-18H,9,12-16,19-21H2,1-2H3,(H,35,36)
InChIKeyITRNXYZOUMZSOB-UHFFFAOYSA-N
MW502.63 g/mol
LogP5.71
Rot. Bonds8

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

3-[4-[[4-[(1,5-dimethylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid (PubChem CID 58230568) has the molecular formula C31H35FN2O3 and a molecular weight of 502.63 g/mol. Its IUPAC name is 3-[4-[[4-[(1,5-dimethylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[4-[(1,5-dimethylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid
PubChem CID58230568
Molecular FormulaC31H35FN2O3
Molecular Weight502.63 g/mol
Exact Mass502.26
IUPAC Name3-[4-[[4-[(1,5-dimethylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid
SMILESCc1ccc2c(c1)C1(CCN(Cc3ccc(COc4ccc(CCC(=O)O)c(F)c4)cc3)CC1)CN2C
InChIInChI=1S/C31H35FN2O3/c1-22-3-11-29-27(17-22)31(21-33(29)2)13-15-34(16-14-31)19-23-4-6-24(7-5-23)20-37-26-10-8-25(28(32)18-26)9-12-30(35)36/h3-8,10-11,17-18H,9,12-16,19-21H2,1-2H3,(H,35,36)
InChIKeyITRNXYZOUMZSOB-UHFFFAOYSA-N
XLogP5.71
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.63
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[(1,5-dimethylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[4-[(1,5-dimethylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid (CID 58230568) is 3-[4-[[4-[(1,5-dimethylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[4-[(1,5-dimethylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[4-[(1,5-dimethylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid is Cc1ccc2c(c1)C1(CCN(Cc3ccc(COc4ccc(CCC(=O)O)c(F)c4)cc3)CC1)CN2C.
What is the InChIKey of 3-[4-[[4-[(1,5-dimethylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid?
The InChIKey is ITRNXYZOUMZSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN2O3/c1-22-3-11-29-27(17-22)31(21-33(29)2)13-15-34(16-14-31)19-23-4-6-24(7-5-23)20-37-26-10-8-25(28(32)18-26)9-12-30(35)36/h3-8,10-11,17-18H,9,12-16,19-21H2,1-2H3,(H,35,36).
What are the key properties of 3-[4-[[4-[(1,5-dimethylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid?
3-[4-[[4-[(1,5-dimethylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid has a molecular weight of 502.63 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[(1,5-dimethylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 58230568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).