(3S,3'S,5'R)-6-chloro-3'-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1'-(cyclobutylmethyl)-5'-(hydroxymethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one

C23H25Cl2FN2O2 — CID 130381393

About (3S,3'S,5'R)-6-chloro-3'-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1'-(cyclobutylmethyl)-5'-(hydroxymethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one

(3S,3'S,5'R)-6-chloro-3'-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1'-(cyclobutylmethyl)-5'-(hydroxymethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one (PubChem CID 130381393) has the molecular formula C23H25Cl2FN2O2 and a molecular weight of 451.37 g/mol. Its IUPAC name is (3S,3'S,5'R)-6-chloro-3'-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1'-(cyclobutylmethyl)-5'-(hydroxymethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one.

Molecular Properties

• Compound Name: (3S,3'S,5'R)-6-chloro-3'-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1'-(cyclobutylmethyl)-5'-(hydroxymethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
• PubChem CID: 130381393
• Molecular Formula: C23H25Cl2FN2O2
• Molecular Weight: 451.37 g/mol
• Exact Mass: 450.13
• IUPAC Name: (3S,3'S,5'R)-6-chloro-3'-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1'-(cyclobutylmethyl)-5'-(hydroxymethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
• SMILES: C=C(Cl)/C=C\C=C(/F)[C@H]1C[C@H](CO)N(CC2CCC2)[C@@]12C(=O)Nc1cc(Cl)ccc12
• InChI: InChI=1S/C23H25Cl2FN2O2/c1-14(24)4-2-7-20(26)19-11-17(13-29)28(12-15-5-3-6-15)23(19)18-9-8-16(25)10-21(18)27-22(23)30/h2,4,7-10,15,17,19,29H,1,3,5-6,11-13H2,(H,27,30)/b4-2-,20-7-/t17-,19-,23-/m1/s1
• InChIKey: BDBOTIYPWXXYDQ-XQCFDPMVSA-N
• XLogP: 5.13
• TPSA: 52.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.37
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,3'S,5'R)-6-chloro-3'-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1'-(cyclobutylmethyl)-5'-(hydroxymethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?

The IUPAC name of (3S,3'S,5'R)-6-chloro-3'-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1'-(cyclobutylmethyl)-5'-(hydroxymethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one (CID 130381393) is (3S,3'S,5'R)-6-chloro-3'-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1'-(cyclobutylmethyl)-5'-(hydroxymethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one.

What is the SMILES notation for (3S,3'S,5'R)-6-chloro-3'-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1'-(cyclobutylmethyl)-5'-(hydroxymethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?

The canonical SMILES for (3S,3'S,5'R)-6-chloro-3'-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1'-(cyclobutylmethyl)-5'-(hydroxymethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one is C=C(Cl)/C=C\C=C(/F)[C@H]1C[C@H](CO)N(CC2CCC2)[C@@]12C(=O)Nc1cc(Cl)ccc12.

What is the InChIKey of (3S,3'S,5'R)-6-chloro-3'-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1'-(cyclobutylmethyl)-5'-(hydroxymethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?

The InChIKey is BDBOTIYPWXXYDQ-XQCFDPMVSA-N. The full InChI is InChI=1S/C23H25Cl2FN2O2/c1-14(24)4-2-7-20(26)19-11-17(13-29)28(12-15-5-3-6-15)23(19)18-9-8-16(25)10-21(18)27-22(23)30/h2,4,7-10,15,17,19,29H,1,3,5-6,11-13H2,(H,27,30)/b4-2-,20-7-/t17-,19-,23-/m1/s1.

What are the key properties of (3S,3'S,5'R)-6-chloro-3'-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1'-(cyclobutylmethyl)-5'-(hydroxymethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?

(3S,3'S,5'R)-6-chloro-3'-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1'-(cyclobutylmethyl)-5'-(hydroxymethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one has a molecular weight of 451.37 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'S,5'R)-6-chloro-3'-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1'-(cyclobutylmethyl)-5'-(hydroxymethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one is sourced from PubChem (CID 130381393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).