tert-butyl 7,8-dichloro-4-cyano-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-1'-carboxylate

C22H24Cl2N4O3 — CID 45029456

About tert-butyl 7,8-dichloro-4-cyano-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-1'-carboxylate

tert-butyl 7,8-dichloro-4-cyano-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-1'-carboxylate (PubChem CID 45029456) has the molecular formula C22H24Cl2N4O3 and a molecular weight of 463.37 g/mol. Its IUPAC name is tert-butyl 7,8-dichloro-4-cyano-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7,8-dichloro-4-cyano-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-1'-carboxylate
• PubChem CID: 45029456
• Molecular Formula: C22H24Cl2N4O3
• Molecular Weight: 463.37 g/mol
• Exact Mass: 462.12
• IUPAC Name: tert-butyl 7,8-dichloro-4-cyano-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-1'-carboxylate
• SMILES: Cn1c2c(c3ccc(Cl)c(Cl)c31)C(C#N)C1(CCN(C(=O)OC(C)(C)C)CC1)NC2=O
• InChI: InChI=1S/C22H24Cl2N4O3/c1-21(2,3)31-20(30)28-9-7-22(8-10-28)13(11-25)15-12-5-6-14(23)16(24)17(12)27(4)18(15)19(29)26-22/h5-6,13H,7-10H2,1-4H3,(H,26,29)
• InChIKey: YCGNYXOCHZVCDY-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 87.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.37
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7,8-dichloro-4-cyano-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-1'-carboxylate?

The IUPAC name of tert-butyl 7,8-dichloro-4-cyano-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-1'-carboxylate (CID 45029456) is tert-butyl 7,8-dichloro-4-cyano-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-1'-carboxylate.

What is the SMILES notation for tert-butyl 7,8-dichloro-4-cyano-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-1'-carboxylate?

The canonical SMILES for tert-butyl 7,8-dichloro-4-cyano-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-1'-carboxylate is Cn1c2c(c3ccc(Cl)c(Cl)c31)C(C#N)C1(CCN(C(=O)OC(C)(C)C)CC1)NC2=O.

What is the InChIKey of tert-butyl 7,8-dichloro-4-cyano-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-1'-carboxylate?

The InChIKey is YCGNYXOCHZVCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N4O3/c1-21(2,3)31-20(30)28-9-7-22(8-10-28)13(11-25)15-12-5-6-14(23)16(24)17(12)27(4)18(15)19(29)26-22/h5-6,13H,7-10H2,1-4H3,(H,26,29).

What are the key properties of tert-butyl 7,8-dichloro-4-cyano-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-1'-carboxylate?

tert-butyl 7,8-dichloro-4-cyano-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-1'-carboxylate has a molecular weight of 463.37 g/mol, XLogP of 4.61, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7,8-dichloro-4-cyano-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 45029456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).