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

C31H37Cl2FN2O2 — CID 58254168

About (2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(4-methylcyclohexyl)acetyl]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'-[2-(4-methylcyclohexyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one (PubChem CID 58254168) has the molecular formula C31H37Cl2FN2O2 and a molecular weight of 559.55 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'-[2-(4-methylcyclohexyl)acetyl]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'-[2-(4-methylcyclohexyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
• PubChem CID: 58254168
• Molecular Formula: C31H37Cl2FN2O2
• Molecular Weight: 559.55 g/mol
• Exact Mass: 558.22
• IUPAC Name: (2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(4-methylcyclohexyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
• SMILES: CC1CCC(CC(=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/C31H37Cl2FN2O2/c1-17-8-10-18(11-9-17)14-24(37)28-26(20-6-5-7-22(33)27(20)34)31(25(36-28)16-30(2,3)4)21-13-12-19(32)15-23(21)35-29(31)38/h5-7,12-13,15,17-18,25-26,28,36H,8-11,14,16H2,1-4H3,(H,35,38)/t17?,18?,25-,26+,28+,31+/m1/s1
• InChIKey: VDDKSUIZRYDYIW-QTSSXULFSA-N
• XLogP: 7.67
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.55
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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'-[2-(4-methylcyclohexyl)acetyl]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'-[2-(4-methylcyclohexyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one (CID 58254168) is (2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(4-methylcyclohexyl)acetyl]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'-[2-(4-methylcyclohexyl)acetyl]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'-[2-(4-methylcyclohexyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one is CC1CCC(CC(=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'-[2-(4-methylcyclohexyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one?

The InChIKey is VDDKSUIZRYDYIW-QTSSXULFSA-N. The full InChI is InChI=1S/C31H37Cl2FN2O2/c1-17-8-10-18(11-9-17)14-24(37)28-26(20-6-5-7-22(33)27(20)34)31(25(36-28)16-30(2,3)4)21-13-12-19(32)15-23(21)35-29(31)38/h5-7,12-13,15,17-18,25-26,28,36H,8-11,14,16H2,1-4H3,(H,35,38)/t17?,18?,25-,26+,28+,31+/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'-[2-(4-methylcyclohexyl)acetyl]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'-[2-(4-methylcyclohexyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one has a molecular weight of 559.55 g/mol, XLogP of 7.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 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'-[2-(4-methylcyclohexyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one is sourced from PubChem (CID 58254168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).