(2'R,3S,4'S,5'R)-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-6-fluoro-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one

C29H33ClF2N2O3 — CID 58254186

About (2'R,3S,4'S,5'R)-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-6-fluoro-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one

(2'R,3S,4'S,5'R)-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-6-fluoro-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one (PubChem CID 58254186) has the molecular formula C29H33ClF2N2O3 and a molecular weight of 531.04 g/mol. Its IUPAC name is (2'R,3S,4'S,5'R)-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-6-fluoro-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one.

Molecular Properties

• Compound Name: (2'R,3S,4'S,5'R)-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-6-fluoro-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
• PubChem CID: 58254186
• Molecular Formula: C29H33ClF2N2O3
• Molecular Weight: 531.04 g/mol
• Exact Mass: 530.21
• IUPAC Name: (2'R,3S,4'S,5'R)-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-6-fluoro-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
• SMILES: CC(C)(C)C[C@H]1N[C@@H](C(=O)CC2CC(C)(O)C2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(F)ccc12
• InChI: InChI=1S/C29H33ClF2N2O3/c1-27(2,3)14-22-29(18-9-8-16(31)11-20(18)33-26(29)36)23(17-6-5-7-19(30)24(17)32)25(34-22)21(35)10-15-12-28(4,37)13-15/h5-9,11,15,22-23,25,34,37H,10,12-14H2,1-4H3,(H,33,36)/t15?,22-,23+,25+,28?,29+/m1/s1
• InChIKey: QONHXKLEHFJCNU-CUQBUZDJSA-N
• XLogP: 5.49
• TPSA: 78.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.04
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2'R,3S,4'S,5'R)-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-6-fluoro-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one?

The IUPAC name of (2'R,3S,4'S,5'R)-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-6-fluoro-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one (CID 58254186) is (2'R,3S,4'S,5'R)-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-6-fluoro-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one.

What is the SMILES notation for (2'R,3S,4'S,5'R)-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-6-fluoro-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one?

The canonical SMILES for (2'R,3S,4'S,5'R)-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-6-fluoro-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one is CC(C)(C)C[C@H]1N[C@@H](C(=O)CC2CC(C)(O)C2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(F)ccc12.

What is the InChIKey of (2'R,3S,4'S,5'R)-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-6-fluoro-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one?

The InChIKey is QONHXKLEHFJCNU-CUQBUZDJSA-N. The full InChI is InChI=1S/C29H33ClF2N2O3/c1-27(2,3)14-22-29(18-9-8-16(31)11-20(18)33-26(29)36)23(17-6-5-7-19(30)24(17)32)25(34-22)21(35)10-15-12-28(4,37)13-15/h5-9,11,15,22-23,25,34,37H,10,12-14H2,1-4H3,(H,33,36)/t15?,22-,23+,25+,28?,29+/m1/s1.

What are the key properties of (2'R,3S,4'S,5'R)-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-6-fluoro-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one?

(2'R,3S,4'S,5'R)-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-6-fluoro-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one has a molecular weight of 531.04 g/mol, XLogP of 5.49, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3S,4'S,5'R)-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-6-fluoro-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one is sourced from PubChem (CID 58254186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).