methyl 4-[[1-[(4-chlorophenyl)carbamoyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate

C28H27ClFN3O3 — CID 23764355

IUPACmethyl 4-[[1-[(4-chlorophenyl)carbamoyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC3(CC2)CN(C(=O)Nc2ccc(Cl)cc2)c2ccc(F)cc23)cc1
InChIInChI=1S/C28H27ClFN3O3/c1-36-26(34)20-4-2-19(3-5-20)17-32-14-12-28(13-15-32)18-33(25-11-8-22(30)16-24(25)28)27(35)31-23-9-6-21(29)7-10-23/h2-11,16H,12-15,17-18H2,1H3,(H,31,35)
InChIKeyNRJBRSJRDNBMIS-UHFFFAOYSA-N
MW507.99 g/mol
LogP5.85
Rot. Bonds4

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

methyl 4-[[1-[(4-chlorophenyl)carbamoyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate (PubChem CID 23764355) has the molecular formula C28H27ClFN3O3 and a molecular weight of 507.99 g/mol. Its IUPAC name is methyl 4-[[1-[(4-chlorophenyl)carbamoyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-[(4-chlorophenyl)carbamoyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate
PubChem CID23764355
Molecular FormulaC28H27ClFN3O3
Molecular Weight507.99 g/mol
Exact Mass507.17
IUPAC Namemethyl 4-[[1-[(4-chlorophenyl)carbamoyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC3(CC2)CN(C(=O)Nc2ccc(Cl)cc2)c2ccc(F)cc23)cc1
InChIInChI=1S/C28H27ClFN3O3/c1-36-26(34)20-4-2-19(3-5-20)17-32-14-12-28(13-15-32)18-33(25-11-8-22(30)16-24(25)28)27(35)31-23-9-6-21(29)7-10-23/h2-11,16H,12-15,17-18H2,1H3,(H,31,35)
InChIKeyNRJBRSJRDNBMIS-UHFFFAOYSA-N
XLogP5.85
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.99
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

methyl 4-[[5-fluoro-1-[(4-methylphenyl)carbamoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate
CID 23936369
1'-[(3,5-dimethylphenyl)methyl]-5-fluoro-N-(4-methoxyphenyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 23736691
N-(4-chlorophenyl)-1'-(cyclopropylmethyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 59004048
5-fluoro-N-(4-fluorophenyl)-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 23932409
methyl 4-[[1-(2-chloropyridine-4-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate
CID 23855468
methyl 4-[[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate
CID 23790401
N-(3,4-dichlorophenyl)-5-fluoro-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 23735545
5-fluoro-N-(3-fluorophenyl)-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 23932421
N-(2,4-difluorophenyl)-5-fluoro-1'-(naphthalen-2-ylmethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 23997128
N-(2,4-difluorophenyl)-5-fluoro-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 23854299
1'-cyclopropyl-5-fluoro-N-(4-methoxyphenyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 23959515
1'-ethyl-N-(4-fluorophenyl)-5-methylspiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 23798613

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[(4-chlorophenyl)carbamoyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[1-[(4-chlorophenyl)carbamoyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate (CID 23764355) is methyl 4-[[1-[(4-chlorophenyl)carbamoyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[1-[(4-chlorophenyl)carbamoyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[1-[(4-chlorophenyl)carbamoyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCC3(CC2)CN(C(=O)Nc2ccc(Cl)cc2)c2ccc(F)cc23)cc1.
What is the InChIKey of methyl 4-[[1-[(4-chlorophenyl)carbamoyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate?
The InChIKey is NRJBRSJRDNBMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN3O3/c1-36-26(34)20-4-2-19(3-5-20)17-32-14-12-28(13-15-32)18-33(25-11-8-22(30)16-24(25)28)27(35)31-23-9-6-21(29)7-10-23/h2-11,16H,12-15,17-18H2,1H3,(H,31,35).
What are the key properties of methyl 4-[[1-[(4-chlorophenyl)carbamoyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate?
methyl 4-[[1-[(4-chlorophenyl)carbamoyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate has a molecular weight of 507.99 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[(4-chlorophenyl)carbamoyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate is sourced from PubChem (CID 23764355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).