(2'R,3S,4'R,5'R)-4'-(3-bromophenyl)-6-chloro-2'-(2,2-dimethylpropyl)-5'-(morpholine-4-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one

C27H31BrClN3O3 — CID 59385537

About (2'R,3S,4'R,5'R)-4'-(3-bromophenyl)-6-chloro-2'-(2,2-dimethylpropyl)-5'-(morpholine-4-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one

(2'R,3S,4'R,5'R)-4'-(3-bromophenyl)-6-chloro-2'-(2,2-dimethylpropyl)-5'-(morpholine-4-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one (PubChem CID 59385537) has the molecular formula C27H31BrClN3O3 and a molecular weight of 560.92 g/mol. Its IUPAC name is (2'R,3S,4'R,5'R)-4'-(3-bromophenyl)-6-chloro-2'-(2,2-dimethylpropyl)-5'-(morpholine-4-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one.

Molecular Properties

• Compound Name: (2'R,3S,4'R,5'R)-4'-(3-bromophenyl)-6-chloro-2'-(2,2-dimethylpropyl)-5'-(morpholine-4-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
• PubChem CID: 59385537
• Molecular Formula: C27H31BrClN3O3
• Molecular Weight: 560.92 g/mol
• Exact Mass: 559.12
• IUPAC Name: (2'R,3S,4'R,5'R)-4'-(3-bromophenyl)-6-chloro-2'-(2,2-dimethylpropyl)-5'-(morpholine-4-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
• SMILES: CC(C)(C)C[C@H]1N[C@@H](C(=O)N2CCOCC2)[C@H](c2cccc(Br)c2)[C@@]12C(=O)Nc1cc(Cl)ccc12
• InChI: InChI=1S/C27H31BrClN3O3/c1-26(2,3)15-21-27(19-8-7-18(29)14-20(19)30-25(27)34)22(16-5-4-6-17(28)13-16)23(31-21)24(33)32-9-11-35-12-10-32/h4-8,13-14,21-23,31H,9-12,15H2,1-3H3,(H,30,34)/t21-,22+,23-,27+/m1/s1
• InChIKey: MVYMFWCVYXQLJA-IDIXZGLXSA-N
• XLogP: 4.71
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.92
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2'R,3S,4'R,5'R)-4'-(3-bromophenyl)-6-chloro-2'-(2,2-dimethylpropyl)-5'-(morpholine-4-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?

The IUPAC name of (2'R,3S,4'R,5'R)-4'-(3-bromophenyl)-6-chloro-2'-(2,2-dimethylpropyl)-5'-(morpholine-4-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one (CID 59385537) is (2'R,3S,4'R,5'R)-4'-(3-bromophenyl)-6-chloro-2'-(2,2-dimethylpropyl)-5'-(morpholine-4-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one.

What is the SMILES notation for (2'R,3S,4'R,5'R)-4'-(3-bromophenyl)-6-chloro-2'-(2,2-dimethylpropyl)-5'-(morpholine-4-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?

The canonical SMILES for (2'R,3S,4'R,5'R)-4'-(3-bromophenyl)-6-chloro-2'-(2,2-dimethylpropyl)-5'-(morpholine-4-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one is CC(C)(C)C[C@H]1N[C@@H](C(=O)N2CCOCC2)[C@H](c2cccc(Br)c2)[C@@]12C(=O)Nc1cc(Cl)ccc12.

What is the InChIKey of (2'R,3S,4'R,5'R)-4'-(3-bromophenyl)-6-chloro-2'-(2,2-dimethylpropyl)-5'-(morpholine-4-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?

The InChIKey is MVYMFWCVYXQLJA-IDIXZGLXSA-N. The full InChI is InChI=1S/C27H31BrClN3O3/c1-26(2,3)15-21-27(19-8-7-18(29)14-20(19)30-25(27)34)22(16-5-4-6-17(28)13-16)23(31-21)24(33)32-9-11-35-12-10-32/h4-8,13-14,21-23,31H,9-12,15H2,1-3H3,(H,30,34)/t21-,22+,23-,27+/m1/s1.

What are the key properties of (2'R,3S,4'R,5'R)-4'-(3-bromophenyl)-6-chloro-2'-(2,2-dimethylpropyl)-5'-(morpholine-4-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?

(2'R,3S,4'R,5'R)-4'-(3-bromophenyl)-6-chloro-2'-(2,2-dimethylpropyl)-5'-(morpholine-4-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one has a molecular weight of 560.92 g/mol, XLogP of 4.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3S,4'R,5'R)-4'-(3-bromophenyl)-6-chloro-2'-(2,2-dimethylpropyl)-5'-(morpholine-4-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one is sourced from PubChem (CID 59385537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).