(3R,3'R,5'S)-5'-(2-amino-2-oxoethyl)-5-bromo-N-(2,5-dimethoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide

C22H23BrN4O5 — CID 40915911

About (3R,3'R,5'S)-5'-(2-amino-2-oxoethyl)-5-bromo-N-(2,5-dimethoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide

(3R,3'R,5'S)-5'-(2-amino-2-oxoethyl)-5-bromo-N-(2,5-dimethoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide (PubChem CID 40915911) has the molecular formula C22H23BrN4O5 and a molecular weight of 503.35 g/mol. Its IUPAC name is (3R,3'R,5'S)-5'-(2-amino-2-oxoethyl)-5-bromo-N-(2,5-dimethoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide.

Molecular Properties

• Compound Name: (3R,3'R,5'S)-5'-(2-amino-2-oxoethyl)-5-bromo-N-(2,5-dimethoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
• PubChem CID: 40915911
• Molecular Formula: C22H23BrN4O5
• Molecular Weight: 503.35 g/mol
• Exact Mass: 502.09
• IUPAC Name: (3R,3'R,5'S)-5'-(2-amino-2-oxoethyl)-5-bromo-N-(2,5-dimethoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
• SMILES: COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H](CC(N)=O)N[C@]23C(=O)Nc2ccc(Br)cc23)c1
• InChI: InChI=1S/C22H23BrN4O5/c1-31-13-4-6-18(32-2)17(10-13)25-20(29)15-8-12(9-19(24)28)27-22(15)14-7-11(23)3-5-16(14)26-21(22)30/h3-7,10,12,15,27H,8-9H2,1-2H3,(H2,24,28)(H,25,29)(H,26,30)/t12-,15-,22-/m0/s1
• InChIKey: SQWAPGHVFYOHHN-LAKHIVPPSA-N
• XLogP: 2.11
• TPSA: 131.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.35
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,3'R,5'S)-5'-(2-amino-2-oxoethyl)-5-bromo-N-(2,5-dimethoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide?

The IUPAC name of (3R,3'R,5'S)-5'-(2-amino-2-oxoethyl)-5-bromo-N-(2,5-dimethoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide (CID 40915911) is (3R,3'R,5'S)-5'-(2-amino-2-oxoethyl)-5-bromo-N-(2,5-dimethoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide.

What is the SMILES notation for (3R,3'R,5'S)-5'-(2-amino-2-oxoethyl)-5-bromo-N-(2,5-dimethoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide?

The canonical SMILES for (3R,3'R,5'S)-5'-(2-amino-2-oxoethyl)-5-bromo-N-(2,5-dimethoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide is COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H](CC(N)=O)N[C@]23C(=O)Nc2ccc(Br)cc23)c1.

What is the InChIKey of (3R,3'R,5'S)-5'-(2-amino-2-oxoethyl)-5-bromo-N-(2,5-dimethoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide?

The InChIKey is SQWAPGHVFYOHHN-LAKHIVPPSA-N. The full InChI is InChI=1S/C22H23BrN4O5/c1-31-13-4-6-18(32-2)17(10-13)25-20(29)15-8-12(9-19(24)28)27-22(15)14-7-11(23)3-5-16(14)26-21(22)30/h3-7,10,12,15,27H,8-9H2,1-2H3,(H2,24,28)(H,25,29)(H,26,30)/t12-,15-,22-/m0/s1.

What are the key properties of (3R,3'R,5'S)-5'-(2-amino-2-oxoethyl)-5-bromo-N-(2,5-dimethoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide?

(3R,3'R,5'S)-5'-(2-amino-2-oxoethyl)-5-bromo-N-(2,5-dimethoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide has a molecular weight of 503.35 g/mol, XLogP of 2.11, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'R,5'S)-5'-(2-amino-2-oxoethyl)-5-bromo-N-(2,5-dimethoxyphenyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide is sourced from PubChem (CID 40915911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).