(2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-(2-hydroxyethoxy)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

C31H32Cl2FN3O4 — CID 67227801

About (2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-(2-hydroxyethoxy)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

(2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-(2-hydroxyethoxy)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 67227801) has the molecular formula C31H32Cl2FN3O4 and a molecular weight of 600.52 g/mol. Its IUPAC name is (2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-(2-hydroxyethoxy)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

• Compound Name: (2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-(2-hydroxyethoxy)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 67227801
• Molecular Formula: C31H32Cl2FN3O4
• Molecular Weight: 600.52 g/mol
• Exact Mass: 599.18
• IUPAC Name: (2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-(2-hydroxyethoxy)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
• SMILES: CC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(OCCO)cc2)[C@@H](c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12
• InChI: InChI=1S/C31H32Cl2FN3O4/c1-30(2,3)16-24-31(21-12-7-17(32)15-23(21)36-29(31)40)25(20-5-4-6-22(33)26(20)34)27(37-24)28(39)35-18-8-10-19(11-9-18)41-14-13-38/h4-12,15,24-25,27,37-38H,13-14,16H2,1-3H3,(H,35,39)(H,36,40)/t24-,25+,27+,31?/m0/s1
• InChIKey: JCZWYDYWXVXZMQ-SCPPFDSQSA-N
• XLogP: 5.89
• TPSA: 99.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.52
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-(2-hydroxyethoxy)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

The IUPAC name of (2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-(2-hydroxyethoxy)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (CID 67227801) is (2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-(2-hydroxyethoxy)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

What is the SMILES notation for (2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-(2-hydroxyethoxy)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

The canonical SMILES for (2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-(2-hydroxyethoxy)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is CC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(OCCO)cc2)[C@@H](c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12.

What is the InChIKey of (2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-(2-hydroxyethoxy)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

The InChIKey is JCZWYDYWXVXZMQ-SCPPFDSQSA-N. The full InChI is InChI=1S/C31H32Cl2FN3O4/c1-30(2,3)16-24-31(21-12-7-17(32)15-23(21)36-29(31)40)25(20-5-4-6-22(33)26(20)34)27(37-24)28(39)35-18-8-10-19(11-9-18)41-14-13-38/h4-12,15,24-25,27,37-38H,13-14,16H2,1-3H3,(H,35,39)(H,36,40)/t24-,25+,27+,31?/m0/s1.

What are the key properties of (2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-(2-hydroxyethoxy)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

(2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-(2-hydroxyethoxy)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 600.52 g/mol, XLogP of 5.89, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-(2-hydroxyethoxy)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 67227801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).