tert-butyl 2'-benzyl-5-chlorospiro[indole-3,4'-piperidine]-1'-carboxylate

C24H27ClN2O2 — CID 68761279

IUPACtert-butyl 2'-benzyl-5-chlorospiro[indole-3,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C=Nc3ccc(Cl)cc32)CC1Cc1ccccc1
InChIInChI=1S/C24H27ClN2O2/c1-23(2,3)29-22(28)27-12-11-24(15-19(27)13-17-7-5-4-6-8-17)16-26-21-10-9-18(25)14-20(21)24/h4-10,14,16,19H,11-13,15H2,1-3H3
InChIKeyXIORDIKYSLVFTH-UHFFFAOYSA-N
MW410.95 g/mol
LogP5.94
Rot. Bonds2

About tert-butyl 2'-benzyl-5-chlorospiro[indole-3,4'-piperidine]-1'-carboxylate

tert-butyl 2'-benzyl-5-chlorospiro[indole-3,4'-piperidine]-1'-carboxylate (PubChem CID 68761279) has the molecular formula C24H27ClN2O2 and a molecular weight of 410.95 g/mol. Its IUPAC name is tert-butyl 2'-benzyl-5-chlorospiro[indole-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 2'-benzyl-5-chlorospiro[indole-3,4'-piperidine]-1'-carboxylate
PubChem CID68761279
Molecular FormulaC24H27ClN2O2
Molecular Weight410.95 g/mol
Exact Mass410.18
IUPAC Nametert-butyl 2'-benzyl-5-chlorospiro[indole-3,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C=Nc3ccc(Cl)cc32)CC1Cc1ccccc1
InChIInChI=1S/C24H27ClN2O2/c1-23(2,3)29-22(28)27-12-11-24(15-19(27)13-17-7-5-4-6-8-17)16-26-21-10-9-18(25)14-20(21)24/h4-10,14,16,19H,11-13,15H2,1-3H3
InChIKeyXIORDIKYSLVFTH-UHFFFAOYSA-N
XLogP5.94
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.95
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2'-benzyl-5-chlorospiro[indole-3,4'-piperidine]-1'-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpiperidine-1-carboxylate
CID 155765912
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
tert-butyl 2-benzyl-4-methyl-5-oxo-1,4-diazepane-1-carboxylate;ethane
CID 156749563
tert-butyl (2S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpiperidine-1-carboxylate;(2S)-2-[(4-chlorophenyl)methyl]-4-methylpiperidin-4-ol;hydrochloride
CID 158696797
tert-butyl (2S,3S)-2-benzyl-3-methoxy-3-methylpyrrolidine-1-carboxylate
CID 156749662
4-[(4-chlorophenyl)methyl]-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 67715135
4-[(3R)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45073035
4-[3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 75088558
2-[(3S)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45073043
tert-butyl 7-[[(5-chloro-2-pyridinyl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 67497681
tert-butyl (2R)-2-benzyl-5-methylpyrrolidine-1-carboxylate
CID 143159528

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2'-benzyl-5-chlorospiro[indole-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 2'-benzyl-5-chlorospiro[indole-3,4'-piperidine]-1'-carboxylate (CID 68761279) is tert-butyl 2'-benzyl-5-chlorospiro[indole-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 2'-benzyl-5-chlorospiro[indole-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 2'-benzyl-5-chlorospiro[indole-3,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(C=Nc3ccc(Cl)cc32)CC1Cc1ccccc1.
What is the InChIKey of tert-butyl 2'-benzyl-5-chlorospiro[indole-3,4'-piperidine]-1'-carboxylate?
The InChIKey is XIORDIKYSLVFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O2/c1-23(2,3)29-22(28)27-12-11-24(15-19(27)13-17-7-5-4-6-8-17)16-26-21-10-9-18(25)14-20(21)24/h4-10,14,16,19H,11-13,15H2,1-3H3.
What are the key properties of tert-butyl 2'-benzyl-5-chlorospiro[indole-3,4'-piperidine]-1'-carboxylate?
tert-butyl 2'-benzyl-5-chlorospiro[indole-3,4'-piperidine]-1'-carboxylate has a molecular weight of 410.95 g/mol, XLogP of 5.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2'-benzyl-5-chlorospiro[indole-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 68761279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).