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

C27H29ClF2N2O2 — CID 58254233

About (2'R,3S,4'S,5'R)-4'-(3-chloro-2-fluorophenyl)-5'-(2-cyclopropylacetyl)-2'-(2,2-dimethylpropyl)-6-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one

(2'R,3S,4'S,5'R)-4'-(3-chloro-2-fluorophenyl)-5'-(2-cyclopropylacetyl)-2'-(2,2-dimethylpropyl)-6-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one (PubChem CID 58254233) has the molecular formula C27H29ClF2N2O2 and a molecular weight of 486.99 g/mol. Its IUPAC name is (2'R,3S,4'S,5'R)-4'-(3-chloro-2-fluorophenyl)-5'-(2-cyclopropylacetyl)-2'-(2,2-dimethylpropyl)-6-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one.

Molecular Properties

• Compound Name: (2'R,3S,4'S,5'R)-4'-(3-chloro-2-fluorophenyl)-5'-(2-cyclopropylacetyl)-2'-(2,2-dimethylpropyl)-6-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one
• PubChem CID: 58254233
• Molecular Formula: C27H29ClF2N2O2
• Molecular Weight: 486.99 g/mol
• Exact Mass: 486.19
• IUPAC Name: (2'R,3S,4'S,5'R)-4'-(3-chloro-2-fluorophenyl)-5'-(2-cyclopropylacetyl)-2'-(2,2-dimethylpropyl)-6-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one
• SMILES: CC(C)(C)C[C@H]1N[C@@H](C(=O)CC2CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(F)ccc12
• InChI: InChI=1S/C27H29ClF2N2O2/c1-26(2,3)13-21-27(17-10-9-15(29)12-19(17)31-25(27)34)22(16-5-4-6-18(28)23(16)30)24(32-21)20(33)11-14-7-8-14/h4-6,9-10,12,14,21-22,24,32H,7-8,11,13H2,1-3H3,(H,31,34)/t21-,22+,24+,27+/m1/s1
• InChIKey: ZALRJRJYQICTQN-QRSXMVCTSA-N
• XLogP: 5.74
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.99
LogP ≤ 5	5.74
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)-4'-(3-chloro-2-fluorophenyl)-5'-(2-cyclopropylacetyl)-2'-(2,2-dimethylpropyl)-6-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one?

The IUPAC name of (2'R,3S,4'S,5'R)-4'-(3-chloro-2-fluorophenyl)-5'-(2-cyclopropylacetyl)-2'-(2,2-dimethylpropyl)-6-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one (CID 58254233) is (2'R,3S,4'S,5'R)-4'-(3-chloro-2-fluorophenyl)-5'-(2-cyclopropylacetyl)-2'-(2,2-dimethylpropyl)-6-fluorospiro[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)-5'-(2-cyclopropylacetyl)-2'-(2,2-dimethylpropyl)-6-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one?

The canonical SMILES for (2'R,3S,4'S,5'R)-4'-(3-chloro-2-fluorophenyl)-5'-(2-cyclopropylacetyl)-2'-(2,2-dimethylpropyl)-6-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one is CC(C)(C)C[C@H]1N[C@@H](C(=O)CC2CC2)[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)-5'-(2-cyclopropylacetyl)-2'-(2,2-dimethylpropyl)-6-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one?

The InChIKey is ZALRJRJYQICTQN-QRSXMVCTSA-N. The full InChI is InChI=1S/C27H29ClF2N2O2/c1-26(2,3)13-21-27(17-10-9-15(29)12-19(17)31-25(27)34)22(16-5-4-6-18(28)23(16)30)24(32-21)20(33)11-14-7-8-14/h4-6,9-10,12,14,21-22,24,32H,7-8,11,13H2,1-3H3,(H,31,34)/t21-,22+,24+,27+/m1/s1.

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

(2'R,3S,4'S,5'R)-4'-(3-chloro-2-fluorophenyl)-5'-(2-cyclopropylacetyl)-2'-(2,2-dimethylpropyl)-6-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one has a molecular weight of 486.99 g/mol, XLogP of 5.74, 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)-4'-(3-chloro-2-fluorophenyl)-5'-(2-cyclopropylacetyl)-2'-(2,2-dimethylpropyl)-6-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one is sourced from PubChem (CID 58254233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).