(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[(3S)-3-hydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

C31H39Cl2FN4O4 — CID 58254224

About (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[(3S)-3-hydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[(3S)-3-hydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 58254224) has the molecular formula C31H39Cl2FN4O4 and a molecular weight of 621.58 g/mol. Its IUPAC name is (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[(3S)-3-hydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

• Compound Name: (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[(3S)-3-hydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 58254224
• Molecular Formula: C31H39Cl2FN4O4
• Molecular Weight: 621.58 g/mol
• Exact Mass: 620.23
• IUPAC Name: (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[(3S)-3-hydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
• SMILES: CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CN2CC[C@@H](O)C2)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12
• InChI: InChI=1S/C31H39Cl2FN4O4/c1-30(2,3)14-25-31(21-12-23(34)22(33)13-24(21)36-29(31)42)26(17-5-4-6-18(32)11-17)27(37-25)28(41)35-9-7-19(39)15-38-10-8-20(40)16-38/h4-6,11-13,19-20,25-27,37,39-40H,7-10,14-16H2,1-3H3,(H,35,41)(H,36,42)/t19-,20+,25+,26-,27+,31-/m0/s1
• InChIKey: BAFJGFAIIOXZDU-ZPPRXTSMSA-N
• XLogP: 3.82
• TPSA: 113.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.58
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[(3S)-3-hydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

The IUPAC name of (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[(3S)-3-hydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (CID 58254224) is (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[(3S)-3-hydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

What is the SMILES notation for (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[(3S)-3-hydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

The canonical SMILES for (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[(3S)-3-hydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CN2CC[C@@H](O)C2)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12.

What is the InChIKey of (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[(3S)-3-hydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

The InChIKey is BAFJGFAIIOXZDU-ZPPRXTSMSA-N. The full InChI is InChI=1S/C31H39Cl2FN4O4/c1-30(2,3)14-25-31(21-12-23(34)22(33)13-24(21)36-29(31)42)26(17-5-4-6-18(32)11-17)27(37-25)28(41)35-9-7-19(39)15-38-10-8-20(40)16-38/h4-6,11-13,19-20,25-27,37,39-40H,7-10,14-16H2,1-3H3,(H,35,41)(H,36,42)/t19-,20+,25+,26-,27+,31-/m0/s1.

What are the key properties of (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[(3S)-3-hydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[(3S)-3-hydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 621.58 g/mol, XLogP of 3.82, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[(3S)-3-hydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 58254224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).