4-[[1-(2,4-dichlorobenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile

C27H22Cl2FN3O — CID 23962082

IUPAC4-[[1-(2,4-dichlorobenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC3(CC2)CN(C(=O)c2ccc(Cl)cc2Cl)c2ccc(F)cc23)cc1
InChIInChI=1S/C27H22Cl2FN3O/c28-20-5-7-22(24(29)13-20)26(34)33-17-27(23-14-21(30)6-8-25(23)33)9-11-32(12-10-27)16-19-3-1-18(15-31)2-4-19/h1-8,13-14H,9-12,16-17H2
InChIKeyCZVRKRUDEZWPLG-UHFFFAOYSA-N
MW494.40 g/mol
LogP6.20
Rot. Bonds3

About 4-[[1-(2,4-dichlorobenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile

4-[[1-(2,4-dichlorobenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile (PubChem CID 23962082) has the molecular formula C27H22Cl2FN3O and a molecular weight of 494.40 g/mol. Its IUPAC name is 4-[[1-(2,4-dichlorobenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[1-(2,4-dichlorobenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile
PubChem CID23962082
Molecular FormulaC27H22Cl2FN3O
Molecular Weight494.40 g/mol
Exact Mass493.11
IUPAC Name4-[[1-(2,4-dichlorobenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC3(CC2)CN(C(=O)c2ccc(Cl)cc2Cl)c2ccc(F)cc23)cc1
InChIInChI=1S/C27H22Cl2FN3O/c28-20-5-7-22(24(29)13-20)26(34)33-17-27(23-14-21(30)6-8-25(23)33)9-11-32(12-10-27)16-19-3-1-18(15-31)2-4-19/h1-8,13-14H,9-12,16-17H2
InChIKeyCZVRKRUDEZWPLG-UHFFFAOYSA-N
XLogP6.20
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.40
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

(2,4-dichlorophenyl)-[5-fluoro-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone
CID 23855583
4-[[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile
CID 23941305
1'-[(4-cyanophenyl)methyl]-N-(2,6-dimethylphenyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 23820634
4-[[1-(cyclopentanecarbonyl)-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile
CID 23849632
methyl 4-[[1-[(4-chlorophenyl)carbamoyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate
CID 23764355
1-(1'-benzyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-3,3-dimethylbutan-1-one
CID 23760772
(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
methyl 4-[[1-(2-chloropyridine-4-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate
CID 23855468
[1'-[(3-chlorophenyl)methyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 23884017
N-(3,4-dichlorophenyl)-5-fluoro-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 23735545
(5-chloro-1'-ethylspiro[2H-indole-3,4'-azepane]-1-yl)-(2,6-difluorophenyl)methanone
CID 143399563
[1'-(cyclopropylmethyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-(3,5-dichlorophenyl)methanone
CID 59004130

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,4-dichlorobenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile?
The IUPAC name of 4-[[1-(2,4-dichlorobenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile (CID 23962082) is 4-[[1-(2,4-dichlorobenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[1-(2,4-dichlorobenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[1-(2,4-dichlorobenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCC3(CC2)CN(C(=O)c2ccc(Cl)cc2Cl)c2ccc(F)cc23)cc1.
What is the InChIKey of 4-[[1-(2,4-dichlorobenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile?
The InChIKey is CZVRKRUDEZWPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2FN3O/c28-20-5-7-22(24(29)13-20)26(34)33-17-27(23-14-21(30)6-8-25(23)33)9-11-32(12-10-27)16-19-3-1-18(15-31)2-4-19/h1-8,13-14H,9-12,16-17H2.
What are the key properties of 4-[[1-(2,4-dichlorobenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile?
4-[[1-(2,4-dichlorobenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile has a molecular weight of 494.40 g/mol, XLogP of 6.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,4-dichlorobenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile is sourced from PubChem (CID 23962082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).