3-[4-[[4-[(7-chloro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid

C30H32ClFN2O3 — CID 58230592

IUPAC3-[4-[[4-[(7-chloro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid
SMILESCN1CC2(CCN(Cc3ccc(COc4ccc(CCC(=O)O)c(F)c4)cc3)CC2)c2cccc(Cl)c21
InChIInChI=1S/C30H32ClFN2O3/c1-33-20-30(25-3-2-4-26(31)29(25)33)13-15-34(16-14-30)18-21-5-7-22(8-6-21)19-37-24-11-9-23(27(32)17-24)10-12-28(35)36/h2-9,11,17H,10,12-16,18-20H2,1H3,(H,35,36)
InChIKeyOEVFLOOLKMHVAU-UHFFFAOYSA-N
MW523.05 g/mol
LogP6.06
Rot. Bonds8

About 3-[4-[[4-[(7-chloro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid

3-[4-[[4-[(7-chloro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid (PubChem CID 58230592) has the molecular formula C30H32ClFN2O3 and a molecular weight of 523.05 g/mol. Its IUPAC name is 3-[4-[[4-[(7-chloro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[4-[(7-chloro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid
PubChem CID58230592
Molecular FormulaC30H32ClFN2O3
Molecular Weight523.05 g/mol
Exact Mass522.21
IUPAC Name3-[4-[[4-[(7-chloro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid
SMILESCN1CC2(CCN(Cc3ccc(COc4ccc(CCC(=O)O)c(F)c4)cc3)CC2)c2cccc(Cl)c21
InChIInChI=1S/C30H32ClFN2O3/c1-33-20-30(25-3-2-4-26(31)29(25)33)13-15-34(16-14-30)18-21-5-7-22(8-6-21)19-37-24-11-9-23(27(32)17-24)10-12-28(35)36/h2-9,11,17H,10,12-16,18-20H2,1H3,(H,35,36)
InChIKeyOEVFLOOLKMHVAU-UHFFFAOYSA-N
XLogP6.06
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.05
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[(7-chloro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[4-[(7-chloro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid (CID 58230592) is 3-[4-[[4-[(7-chloro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[4-[(7-chloro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[4-[(7-chloro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid is CN1CC2(CCN(Cc3ccc(COc4ccc(CCC(=O)O)c(F)c4)cc3)CC2)c2cccc(Cl)c21.
What is the InChIKey of 3-[4-[[4-[(7-chloro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid?
The InChIKey is OEVFLOOLKMHVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClFN2O3/c1-33-20-30(25-3-2-4-26(31)29(25)33)13-15-34(16-14-30)18-21-5-7-22(8-6-21)19-37-24-11-9-23(27(32)17-24)10-12-28(35)36/h2-9,11,17H,10,12-16,18-20H2,1H3,(H,35,36).
What are the key properties of 3-[4-[[4-[(7-chloro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid?
3-[4-[[4-[(7-chloro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid has a molecular weight of 523.05 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[(7-chloro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 58230592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).