methyl 4-[[5-fluoro-1-[(4-methylphenyl)carbamoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate

C29H30FN3O3 — CID 23936369

IUPACmethyl 4-[[5-fluoro-1-[(4-methylphenyl)carbamoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC3(CC2)CN(C(=O)Nc2ccc(C)cc2)c2ccc(F)cc23)cc1
InChIInChI=1S/C29H30FN3O3/c1-20-3-10-24(11-4-20)31-28(35)33-19-29(25-17-23(30)9-12-26(25)33)13-15-32(16-14-29)18-21-5-7-22(8-6-21)27(34)36-2/h3-12,17H,13-16,18-19H2,1-2H3,(H,31,35)
InChIKeyJLQVDHGYPQLDHW-UHFFFAOYSA-N
MW487.58 g/mol
LogP5.51
Rot. Bonds4

About methyl 4-[[5-fluoro-1-[(4-methylphenyl)carbamoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate

methyl 4-[[5-fluoro-1-[(4-methylphenyl)carbamoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate (PubChem CID 23936369) has the molecular formula C29H30FN3O3 and a molecular weight of 487.58 g/mol. Its IUPAC name is methyl 4-[[5-fluoro-1-[(4-methylphenyl)carbamoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-fluoro-1-[(4-methylphenyl)carbamoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate
PubChem CID23936369
Molecular FormulaC29H30FN3O3
Molecular Weight487.58 g/mol
Exact Mass487.23
IUPAC Namemethyl 4-[[5-fluoro-1-[(4-methylphenyl)carbamoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC3(CC2)CN(C(=O)Nc2ccc(C)cc2)c2ccc(F)cc23)cc1
InChIInChI=1S/C29H30FN3O3/c1-20-3-10-24(11-4-20)31-28(35)33-19-29(25-17-23(30)9-12-26(25)33)13-15-32(16-14-29)18-21-5-7-22(8-6-21)27(34)36-2/h3-12,17H,13-16,18-19H2,1-2H3,(H,31,35)
InChIKeyJLQVDHGYPQLDHW-UHFFFAOYSA-N
XLogP5.51
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[5-fluoro-1-[(4-methylphenyl)carbamoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[1-[(4-chlorophenyl)carbamoyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate
CID 23764355
1'-[(3,5-dimethylphenyl)methyl]-5-fluoro-N-(4-methoxyphenyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 23736691
5-fluoro-N-(4-fluorophenyl)-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 23932409
methyl 4-[[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate
CID 23790401
1'-ethyl-N-(4-fluorophenyl)-5-methylspiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 23798613
methyl 4-[[1-(2-chloropyridine-4-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate
CID 23855468
N-(3,4-dichlorophenyl)-5-fluoro-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 23735545
N-(4-fluorophenyl)-1',5-dimethylspiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 23827573
(3,5-dimethyl-1,2-oxazol-4-yl)-[5-fluoro-1'-[(4-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone
CID 23935569
N-(2,4-difluorophenyl)-5-fluoro-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 23854299
5-fluoro-N-(3-fluorophenyl)-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 23932421
1'-[(4-cyanophenyl)methyl]-N-(2,6-dimethylphenyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 23820634

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-fluoro-1-[(4-methylphenyl)carbamoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[5-fluoro-1-[(4-methylphenyl)carbamoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate (CID 23936369) is methyl 4-[[5-fluoro-1-[(4-methylphenyl)carbamoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[5-fluoro-1-[(4-methylphenyl)carbamoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[5-fluoro-1-[(4-methylphenyl)carbamoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCC3(CC2)CN(C(=O)Nc2ccc(C)cc2)c2ccc(F)cc23)cc1.
What is the InChIKey of methyl 4-[[5-fluoro-1-[(4-methylphenyl)carbamoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate?
The InChIKey is JLQVDHGYPQLDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O3/c1-20-3-10-24(11-4-20)31-28(35)33-19-29(25-17-23(30)9-12-26(25)33)13-15-32(16-14-29)18-21-5-7-22(8-6-21)27(34)36-2/h3-12,17H,13-16,18-19H2,1-2H3,(H,31,35).
What are the key properties of methyl 4-[[5-fluoro-1-[(4-methylphenyl)carbamoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate?
methyl 4-[[5-fluoro-1-[(4-methylphenyl)carbamoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate has a molecular weight of 487.58 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-fluoro-1-[(4-methylphenyl)carbamoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate is sourced from PubChem (CID 23936369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).