tert-butyl N-[3-[1'-[1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-chloro-6-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]propyl]carbamate

C36H47ClF2N4O4 — CID 71127764

About tert-butyl N-[3-[1'-[1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-chloro-6-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]propyl]carbamate

tert-butyl N-[3-[1'-[1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-chloro-6-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]propyl]carbamate (PubChem CID 71127764) has the molecular formula C36H47ClF2N4O4 and a molecular weight of 673.25 g/mol. Its IUPAC name is tert-butyl N-[3-[1'-[1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-chloro-6-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[1'-[1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-chloro-6-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]propyl]carbamate
• PubChem CID: 71127764
• Molecular Formula: C36H47ClF2N4O4
• Molecular Weight: 673.25 g/mol
• Exact Mass: 672.33
• IUPAC Name: tert-butyl N-[3-[1'-[1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-chloro-6-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]propyl]carbamate
• SMILES: Cc1cc2c(cc1Cl)C1(CCN(C(=O)C3CN(C(C)(C)C)CC3c3ccc(F)cc3F)CC1)C(=O)N2CCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C36H47ClF2N4O4/c1-22-17-30-27(19-28(22)37)36(32(45)43(30)14-8-13-40-33(46)47-35(5,6)7)11-15-41(16-12-36)31(44)26-21-42(34(2,3)4)20-25(26)24-10-9-23(38)18-29(24)39/h9-10,17-19,25-26H,8,11-16,20-21H2,1-7H3,(H,40,46)
• InChIKey: WDIWTWGDKPYKOZ-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.25
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[1'-[1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-chloro-6-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[1'-[1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-chloro-6-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]propyl]carbamate (CID 71127764) is tert-butyl N-[3-[1'-[1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-chloro-6-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[1'-[1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-chloro-6-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[1'-[1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-chloro-6-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]propyl]carbamate is Cc1cc2c(cc1Cl)C1(CCN(C(=O)C3CN(C(C)(C)C)CC3c3ccc(F)cc3F)CC1)C(=O)N2CCCNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[3-[1'-[1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-chloro-6-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]propyl]carbamate?

The InChIKey is WDIWTWGDKPYKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47ClF2N4O4/c1-22-17-30-27(19-28(22)37)36(32(45)43(30)14-8-13-40-33(46)47-35(5,6)7)11-15-41(16-12-36)31(44)26-21-42(34(2,3)4)20-25(26)24-10-9-23(38)18-29(24)39/h9-10,17-19,25-26H,8,11-16,20-21H2,1-7H3,(H,40,46).

What are the key properties of tert-butyl N-[3-[1'-[1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-chloro-6-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]propyl]carbamate?

tert-butyl N-[3-[1'-[1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-chloro-6-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]propyl]carbamate has a molecular weight of 673.25 g/mol, XLogP of 6.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[1'-[1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-chloro-6-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]propyl]carbamate is sourced from PubChem (CID 71127764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).