(3S,3'R,5'R)-N-(5-chloro-2-methoxyphenyl)-5'-[(1S)-1-hydroxyethyl]-7-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide

C22H24ClN3O4 — CID 124826949

About (3S,3'R,5'R)-N-(5-chloro-2-methoxyphenyl)-5'-[(1S)-1-hydroxyethyl]-7-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide

(3S,3'R,5'R)-N-(5-chloro-2-methoxyphenyl)-5'-[(1S)-1-hydroxyethyl]-7-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide (PubChem CID 124826949) has the molecular formula C22H24ClN3O4 and a molecular weight of 429.90 g/mol. Its IUPAC name is (3S,3'R,5'R)-N-(5-chloro-2-methoxyphenyl)-5'-[(1S)-1-hydroxyethyl]-7-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide.

Molecular Properties

• Compound Name: (3S,3'R,5'R)-N-(5-chloro-2-methoxyphenyl)-5'-[(1S)-1-hydroxyethyl]-7-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
• PubChem CID: 124826949
• Molecular Formula: C22H24ClN3O4
• Molecular Weight: 429.90 g/mol
• Exact Mass: 429.15
• IUPAC Name: (3S,3'R,5'R)-N-(5-chloro-2-methoxyphenyl)-5'-[(1S)-1-hydroxyethyl]-7-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
• SMILES: COc1ccc(Cl)cc1NC(=O)[C@@H]1C[C@H]([C@H](C)O)N[C@@]12C(=O)Nc1c(C)cccc12
• InChI: InChI=1S/C22H24ClN3O4/c1-11-5-4-6-14-19(11)25-21(29)22(14)15(10-16(26-22)12(2)27)20(28)24-17-9-13(23)7-8-18(17)30-3/h4-9,12,15-16,26-27H,10H2,1-3H3,(H,24,28)(H,25,29)/t12-,15-,16+,22+/m0/s1
• InChIKey: BQDLWEHAVJYOKK-ORIGJIQFSA-N
• XLogP: 2.80
• TPSA: 99.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.90
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S,3'R,5'R)-N-(5-chloro-2-methoxyphenyl)-5'-[(1S)-1-hydroxyethyl]-7-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide?

The IUPAC name of (3S,3'R,5'R)-N-(5-chloro-2-methoxyphenyl)-5'-[(1S)-1-hydroxyethyl]-7-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide (CID 124826949) is (3S,3'R,5'R)-N-(5-chloro-2-methoxyphenyl)-5'-[(1S)-1-hydroxyethyl]-7-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide.

What is the SMILES notation for (3S,3'R,5'R)-N-(5-chloro-2-methoxyphenyl)-5'-[(1S)-1-hydroxyethyl]-7-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide?

The canonical SMILES for (3S,3'R,5'R)-N-(5-chloro-2-methoxyphenyl)-5'-[(1S)-1-hydroxyethyl]-7-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide is COc1ccc(Cl)cc1NC(=O)[C@@H]1C[C@H]([C@H](C)O)N[C@@]12C(=O)Nc1c(C)cccc12.

What is the InChIKey of (3S,3'R,5'R)-N-(5-chloro-2-methoxyphenyl)-5'-[(1S)-1-hydroxyethyl]-7-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide?

The InChIKey is BQDLWEHAVJYOKK-ORIGJIQFSA-N. The full InChI is InChI=1S/C22H24ClN3O4/c1-11-5-4-6-14-19(11)25-21(29)22(14)15(10-16(26-22)12(2)27)20(28)24-17-9-13(23)7-8-18(17)30-3/h4-9,12,15-16,26-27H,10H2,1-3H3,(H,24,28)(H,25,29)/t12-,15-,16+,22+/m0/s1.

What are the key properties of (3S,3'R,5'R)-N-(5-chloro-2-methoxyphenyl)-5'-[(1S)-1-hydroxyethyl]-7-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide?

(3S,3'R,5'R)-N-(5-chloro-2-methoxyphenyl)-5'-[(1S)-1-hydroxyethyl]-7-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide has a molecular weight of 429.90 g/mol, XLogP of 2.80, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'R,5'R)-N-(5-chloro-2-methoxyphenyl)-5'-[(1S)-1-hydroxyethyl]-7-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide is sourced from PubChem (CID 124826949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).