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

C27H25ClFN3O3 — CID 23855468

IUPACmethyl 4-[[1-(2-chloropyridine-4-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC3(CC2)CN(C(=O)c2ccnc(Cl)c2)c2ccc(F)cc23)cc1
InChIInChI=1S/C27H25ClFN3O3/c1-35-26(34)19-4-2-18(3-5-19)16-31-12-9-27(10-13-31)17-32(23-7-6-21(29)15-22(23)27)25(33)20-8-11-30-24(28)14-20/h2-8,11,14-15H,9-10,12-13,16-17H2,1H3
InChIKeyNWRDAQBOPVHPFR-UHFFFAOYSA-N
MW493.97 g/mol
LogP4.85
Rot. Bonds4

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

methyl 4-[[1-(2-chloropyridine-4-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate (PubChem CID 23855468) has the molecular formula C27H25ClFN3O3 and a molecular weight of 493.97 g/mol. Its IUPAC name is methyl 4-[[1-(2-chloropyridine-4-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(2-chloropyridine-4-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate
PubChem CID23855468
Molecular FormulaC27H25ClFN3O3
Molecular Weight493.97 g/mol
Exact Mass493.16
IUPAC Namemethyl 4-[[1-(2-chloropyridine-4-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC3(CC2)CN(C(=O)c2ccnc(Cl)c2)c2ccc(F)cc23)cc1
InChIInChI=1S/C27H25ClFN3O3/c1-35-26(34)19-4-2-18(3-5-19)16-31-12-9-27(10-13-31)17-32(23-7-6-21(29)15-22(23)27)25(33)20-8-11-30-24(28)14-20/h2-8,11,14-15H,9-10,12-13,16-17H2,1H3
InChIKeyNWRDAQBOPVHPFR-UHFFFAOYSA-N
XLogP4.85
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.97
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

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Related Compounds

methyl 4-[[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate
CID 23790401
methyl 4-[[1-[(4-chlorophenyl)carbamoyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate
CID 23764355
(2-chloro-4-pyridinyl)-(5-fluorospiro[2H-indole-3,4'-piperidin-1-ium]-1-yl)methanone chloride
CID 87375659
methyl 4-[[5-fluoro-1-[(4-methylphenyl)carbamoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate
CID 23936369
(2-chloro-4-pyridinyl)-[1'-[(E)-3-(4-fluorophenyl)prop-2-enyl]-5-methoxyspiro[2H-indole-3,4'-piperidine]-1-yl]methanone
CID 53344855
[5-chloro-1'-[3-(4-chlorophenyl)-3-fluoroprop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone
CID 76672262
[5-fluoro-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-naphthalen-2-ylmethanone
CID 23937588
[5-chloro-1'-[2-(4-methylphenoxy)ethyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone
CID 53344848
(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
(4-tert-butylphenyl)-[5-fluoro-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone
CID 23989041
(3,5-dichlorophenyl)-[1'-[(3,4-dichlorophenyl)methyl]-5-methoxyspiro[2H-indole-3,4'-piperidine]-1-yl]methanone
CID 23827326
[1-(4,6-dichloropyridine-2-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-(3,4-dimethoxyphenyl)methanone
CID 171698730

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(2-chloropyridine-4-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[1-(2-chloropyridine-4-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate (CID 23855468) is methyl 4-[[1-(2-chloropyridine-4-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[1-(2-chloropyridine-4-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[1-(2-chloropyridine-4-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCC3(CC2)CN(C(=O)c2ccnc(Cl)c2)c2ccc(F)cc23)cc1.
What is the InChIKey of methyl 4-[[1-(2-chloropyridine-4-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate?
The InChIKey is NWRDAQBOPVHPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN3O3/c1-35-26(34)19-4-2-18(3-5-19)16-31-12-9-27(10-13-31)17-32(23-7-6-21(29)15-22(23)27)25(33)20-8-11-30-24(28)14-20/h2-8,11,14-15H,9-10,12-13,16-17H2,1H3.
What are the key properties of methyl 4-[[1-(2-chloropyridine-4-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate?
methyl 4-[[1-(2-chloropyridine-4-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate has a molecular weight of 493.97 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(2-chloropyridine-4-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate is sourced from PubChem (CID 23855468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).