(2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[4-(4-propan-2-ylpiperazin-1-yl)butanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one

C33H43Cl2FN4O2 — CID 58254359

About (2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[4-(4-propan-2-ylpiperazin-1-yl)butanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one

(2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[4-(4-propan-2-ylpiperazin-1-yl)butanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one (PubChem CID 58254359) has the molecular formula C33H43Cl2FN4O2 and a molecular weight of 617.64 g/mol. Its IUPAC name is (2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[4-(4-propan-2-ylpiperazin-1-yl)butanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one.

Molecular Properties

• Compound Name: (2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[4-(4-propan-2-ylpiperazin-1-yl)butanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
• PubChem CID: 58254359
• Molecular Formula: C33H43Cl2FN4O2
• Molecular Weight: 617.64 g/mol
• Exact Mass: 616.27
• IUPAC Name: (2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[4-(4-propan-2-ylpiperazin-1-yl)butanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
• SMILES: CC(C)N1CCN(CCCC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CC1
• InChI: InChI=1S/C33H43Cl2FN4O2/c1-20(2)40-16-14-39(15-17-40)13-7-10-26(41)30-28(22-8-6-9-24(35)29(22)36)33(27(38-30)19-32(3,4)5)23-12-11-21(34)18-25(23)37-31(33)42/h6,8-9,11-12,18,20,27-28,30,38H,7,10,13-17,19H2,1-5H3,(H,37,42)/t27-,28+,30+,33+/m1/s1
• InChIKey: AOEHEKGMULLYIN-TZFHJCGVSA-N
• XLogP: 6.26
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.64
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[4-(4-propan-2-ylpiperazin-1-yl)butanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one?

The IUPAC name of (2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[4-(4-propan-2-ylpiperazin-1-yl)butanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one (CID 58254359) is (2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[4-(4-propan-2-ylpiperazin-1-yl)butanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one.

What is the SMILES notation for (2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[4-(4-propan-2-ylpiperazin-1-yl)butanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one?

The canonical SMILES for (2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[4-(4-propan-2-ylpiperazin-1-yl)butanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one is CC(C)N1CCN(CCCC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CC1.

What is the InChIKey of (2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[4-(4-propan-2-ylpiperazin-1-yl)butanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one?

The InChIKey is AOEHEKGMULLYIN-TZFHJCGVSA-N. The full InChI is InChI=1S/C33H43Cl2FN4O2/c1-20(2)40-16-14-39(15-17-40)13-7-10-26(41)30-28(22-8-6-9-24(35)29(22)36)33(27(38-30)19-32(3,4)5)23-12-11-21(34)18-25(23)37-31(33)42/h6,8-9,11-12,18,20,27-28,30,38H,7,10,13-17,19H2,1-5H3,(H,37,42)/t27-,28+,30+,33+/m1/s1.

What are the key properties of (2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[4-(4-propan-2-ylpiperazin-1-yl)butanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one?

(2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[4-(4-propan-2-ylpiperazin-1-yl)butanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one has a molecular weight of 617.64 g/mol, XLogP of 6.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[4-(4-propan-2-ylpiperazin-1-yl)butanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one is sourced from PubChem (CID 58254359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).