tert-butyl 1-[(4-cyanophenyl)methyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate

C25H27N3O3 — CID 146405691

IUPACtert-butyl 1-[(4-cyanophenyl)methyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)C(=O)N(Cc1ccc(C#N)cc1)c1ccccc12
InChIInChI=1S/C25H27N3O3/c1-24(2,3)31-23(30)27-14-12-25(13-15-27)20-6-4-5-7-21(20)28(22(25)29)17-19-10-8-18(16-26)9-11-19/h4-11H,12-15,17H2,1-3H3
InChIKeyYMVPRXPWDBRBTA-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.37
Rot. Bonds2

About tert-butyl 1-[(4-cyanophenyl)methyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate

tert-butyl 1-[(4-cyanophenyl)methyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate (PubChem CID 146405691) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is tert-butyl 1-[(4-cyanophenyl)methyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(4-cyanophenyl)methyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
PubChem CID146405691
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Nametert-butyl 1-[(4-cyanophenyl)methyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)C(=O)N(Cc1ccc(C#N)cc1)c1ccccc12
InChIInChI=1S/C25H27N3O3/c1-24(2,3)31-23(30)27-14-12-25(13-15-27)20-6-4-5-7-21(20)28(22(25)29)17-19-10-8-18(16-26)9-11-19/h4-11H,12-15,17H2,1-3H3
InChIKeyYMVPRXPWDBRBTA-UHFFFAOYSA-N
XLogP4.37
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

butyl 1-benzyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
CID 144930300
tert-butyl 1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one;propan-2-yl 1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;bis(propan-2-yl 2-oxospiro[1H-indole-3,3'-azetidine]-1'-carboxylate)
CID 161434875
tert-butyl 4-[4-[[3-hydroxy-3-[4-[2-(methylideneamino)ethyl]phenyl]-2-oxoindol-1-yl]methyl]phenyl]piperidine-1-carboxylate
CID 171797060
tert-butyl 5-cyano-2-methylidenespiro[1H-indole-3,4'-piperidine]-1'-carboxylate
CID 170064238
tert-butyl 4'-chloro-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate
CID 118155319
tert-butyl 2-[2-oxo-1'-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-1-yl]acetate
CID 18449412
tert-butyl 1-benzyl-2-oxospiro[indole-3,4'-piperidine]-5-carboxylate
CID 68543344
tert-butyl 4-[4-[(4-cyanophenyl)methyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxylate
CID 37278789
tert-butyl 2-oxospiro[indole-3,4'-piperidine]-1-carboxylate
CID 69184428
tert-butyl 3-cyanospiro[indene-1,4'-piperidine]-1'-carboxylate
CID 70344591
tert-butyl 4-chloro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
CID 138594237
tert-butyl 4-[(4-cyanophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 39860083

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(4-cyanophenyl)methyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 1-[(4-cyanophenyl)methyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate (CID 146405691) is tert-butyl 1-[(4-cyanophenyl)methyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 1-[(4-cyanophenyl)methyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 1-[(4-cyanophenyl)methyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)N(Cc1ccc(C#N)cc1)c1ccccc12.
What is the InChIKey of tert-butyl 1-[(4-cyanophenyl)methyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate?
The InChIKey is YMVPRXPWDBRBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-24(2,3)31-23(30)27-14-12-25(13-15-27)20-6-4-5-7-21(20)28(22(25)29)17-19-10-8-18(16-26)9-11-19/h4-11H,12-15,17H2,1-3H3.
What are the key properties of tert-butyl 1-[(4-cyanophenyl)methyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate?
tert-butyl 1-[(4-cyanophenyl)methyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(4-cyanophenyl)methyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 146405691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).