1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-chloro-6-methylspiro[1H-indole-3,4'-piperidine]-2-one

C28H32ClF2N3O2 — CID 58692412

About 1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-chloro-6-methylspiro[1H-indole-3,4'-piperidine]-2-one

1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-chloro-6-methylspiro[1H-indole-3,4'-piperidine]-2-one (PubChem CID 58692412) has the molecular formula C28H32ClF2N3O2 and a molecular weight of 516.03 g/mol. Its IUPAC name is 1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-chloro-6-methylspiro[1H-indole-3,4'-piperidine]-2-one.

Molecular Properties

• Compound Name: 1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-chloro-6-methylspiro[1H-indole-3,4'-piperidine]-2-one
• PubChem CID: 58692412
• Molecular Formula: C28H32ClF2N3O2
• Molecular Weight: 516.03 g/mol
• Exact Mass: 515.22
• IUPAC Name: 1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-chloro-6-methylspiro[1H-indole-3,4'-piperidine]-2-one
• SMILES: Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC1)C(=O)N2
• InChI: InChI=1S/C28H32ClF2N3O2/c1-16-11-24-21(13-22(16)29)28(26(36)32-24)7-9-33(10-8-28)25(35)20-15-34(27(2,3)4)14-19(20)18-6-5-17(30)12-23(18)31/h5-6,11-13,19-20H,7-10,14-15H2,1-4H3,(H,32,36)/t19-,20+/m0/s1
• InChIKey: OAJGXXYAKWCKND-VQTJNVASSA-N
• XLogP: 5.25
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.03
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-chloro-6-methylspiro[1H-indole-3,4'-piperidine]-2-one?

The IUPAC name of 1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-chloro-6-methylspiro[1H-indole-3,4'-piperidine]-2-one (CID 58692412) is 1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-chloro-6-methylspiro[1H-indole-3,4'-piperidine]-2-one.

What is the SMILES notation for 1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-chloro-6-methylspiro[1H-indole-3,4'-piperidine]-2-one?

The canonical SMILES for 1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-chloro-6-methylspiro[1H-indole-3,4'-piperidine]-2-one is Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC1)C(=O)N2.

What is the InChIKey of 1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-chloro-6-methylspiro[1H-indole-3,4'-piperidine]-2-one?

The InChIKey is OAJGXXYAKWCKND-VQTJNVASSA-N. The full InChI is InChI=1S/C28H32ClF2N3O2/c1-16-11-24-21(13-22(16)29)28(26(36)32-24)7-9-33(10-8-28)25(35)20-15-34(27(2,3)4)14-19(20)18-6-5-17(30)12-23(18)31/h5-6,11-13,19-20H,7-10,14-15H2,1-4H3,(H,32,36)/t19-,20+/m0/s1.

What are the key properties of 1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-chloro-6-methylspiro[1H-indole-3,4'-piperidine]-2-one?

1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-chloro-6-methylspiro[1H-indole-3,4'-piperidine]-2-one has a molecular weight of 516.03 g/mol, XLogP of 5.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-chloro-6-methylspiro[1H-indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 58692412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).