1'-[(4-cyanophenyl)methyl]-N-(2,6-dimethylphenyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxamide

C29H29FN4O — CID 23820634

IUPAC1'-[(4-cyanophenyl)methyl]-N-(2,6-dimethylphenyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxamide
SMILESCc1cccc(C)c1NC(=O)N1CC2(CCN(Cc3ccc(C#N)cc3)CC2)c2cc(F)ccc21
InChIInChI=1S/C29H29FN4O/c1-20-4-3-5-21(2)27(20)32-28(35)34-19-29(25-16-24(30)10-11-26(25)34)12-14-33(15-13-29)18-23-8-6-22(17-31)7-9-23/h3-11,16H,12-15,18-19H2,1-2H3,(H,32,35)
InChIKeyWLRVZIZTPNVOKM-UHFFFAOYSA-N
MW468.58 g/mol
LogP5.90
Rot. Bonds3

About 1'-[(4-cyanophenyl)methyl]-N-(2,6-dimethylphenyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxamide

1'-[(4-cyanophenyl)methyl]-N-(2,6-dimethylphenyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxamide (PubChem CID 23820634) has the molecular formula C29H29FN4O and a molecular weight of 468.58 g/mol. Its IUPAC name is 1'-[(4-cyanophenyl)methyl]-N-(2,6-dimethylphenyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxamide.

Molecular Properties

Compound Name1'-[(4-cyanophenyl)methyl]-N-(2,6-dimethylphenyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxamide
PubChem CID23820634
Molecular FormulaC29H29FN4O
Molecular Weight468.58 g/mol
Exact Mass468.23
IUPAC Name1'-[(4-cyanophenyl)methyl]-N-(2,6-dimethylphenyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxamide
SMILESCc1cccc(C)c1NC(=O)N1CC2(CCN(Cc3ccc(C#N)cc3)CC2)c2cc(F)ccc21
InChIInChI=1S/C29H29FN4O/c1-20-4-3-5-21(2)27(20)32-28(35)34-19-29(25-16-24(30)10-11-26(25)34)12-14-33(15-13-29)18-23-8-6-22(17-31)7-9-23/h3-11,16H,12-15,18-19H2,1-2H3,(H,32,35)
InChIKeyWLRVZIZTPNVOKM-UHFFFAOYSA-N
XLogP5.90
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.58
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[1-(2,4-dichlorobenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile
CID 23962082
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
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
methyl 4-[[5-fluoro-1-[(4-methylphenyl)carbamoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate
CID 23936369
5-fluoro-N-(4-fluorophenyl)-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 23932409
N-(2,4-difluorophenyl)-5-fluoro-1'-(naphthalen-2-ylmethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 23997128
methyl 4-[[1-[(4-chlorophenyl)carbamoyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate
CID 23764355
1'-[(4-cyanophenyl)methyl]-5-methoxy-N-(4-methylphenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 25037305
1'-[(3,5-dimethylphenyl)methyl]-5-fluoro-N-(4-methoxyphenyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 23736691
4-[[1-(cyclopentanecarbonyl)-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile
CID 23849632
N-(3,4-dichlorophenyl)-5-fluoro-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 23735545

Frequently Asked Questions

What is the IUPAC name of 1'-[(4-cyanophenyl)methyl]-N-(2,6-dimethylphenyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxamide?
The IUPAC name of 1'-[(4-cyanophenyl)methyl]-N-(2,6-dimethylphenyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxamide (CID 23820634) is 1'-[(4-cyanophenyl)methyl]-N-(2,6-dimethylphenyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxamide.
What is the SMILES notation for 1'-[(4-cyanophenyl)methyl]-N-(2,6-dimethylphenyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxamide?
The canonical SMILES for 1'-[(4-cyanophenyl)methyl]-N-(2,6-dimethylphenyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxamide is Cc1cccc(C)c1NC(=O)N1CC2(CCN(Cc3ccc(C#N)cc3)CC2)c2cc(F)ccc21.
What is the InChIKey of 1'-[(4-cyanophenyl)methyl]-N-(2,6-dimethylphenyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxamide?
The InChIKey is WLRVZIZTPNVOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O/c1-20-4-3-5-21(2)27(20)32-28(35)34-19-29(25-16-24(30)10-11-26(25)34)12-14-33(15-13-29)18-23-8-6-22(17-31)7-9-23/h3-11,16H,12-15,18-19H2,1-2H3,(H,32,35).
What are the key properties of 1'-[(4-cyanophenyl)methyl]-N-(2,6-dimethylphenyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxamide?
1'-[(4-cyanophenyl)methyl]-N-(2,6-dimethylphenyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxamide has a molecular weight of 468.58 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(4-cyanophenyl)methyl]-N-(2,6-dimethylphenyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxamide is sourced from PubChem (CID 23820634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).