[4-[(1'S,2'R,3S,3'aS)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate

C35H25FN2O5 — CID 100832275

About [4-[(1'S,2'R,3S,3'aS)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate

[4-[(1'S,2'R,3S,3'aS)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate (PubChem CID 100832275) has the molecular formula C35H25FN2O5 and a molecular weight of 572.59 g/mol. Its IUPAC name is [4-[(1'S,2'R,3S,3'aS)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[(1'S,2'R,3S,3'aS)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate
• PubChem CID: 100832275
• Molecular Formula: C35H25FN2O5
• Molecular Weight: 572.59 g/mol
• Exact Mass: 572.17
• IUPAC Name: [4-[(1'S,2'R,3S,3'aS)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate
• SMILES: CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3C=Cc4ccccc4N23)cc1
• InChI: InChI=1S/C35H25FN2O5/c1-20(39)43-25-17-12-23(13-18-25)33(41)31-30(32(40)22-10-15-24(36)16-11-22)35(26-7-3-4-8-27(26)37-34(35)42)29-19-14-21-6-2-5-9-28(21)38(29)31/h2-19,29-31H,1H3,(H,37,42)/t29-,30+,31-,35-/m0/s1
• InChIKey: OQSUXOQGLLAJOT-OLBUMSFYSA-N
• XLogP: 5.61
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.59
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(1'S,2'R,3S,3'aS)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate?

The IUPAC name of [4-[(1'S,2'R,3S,3'aS)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate (CID 100832275) is [4-[(1'S,2'R,3S,3'aS)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate.

What is the SMILES notation for [4-[(1'S,2'R,3S,3'aS)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate?

The canonical SMILES for [4-[(1'S,2'R,3S,3'aS)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3C=Cc4ccccc4N23)cc1.

What is the InChIKey of [4-[(1'S,2'R,3S,3'aS)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate?

The InChIKey is OQSUXOQGLLAJOT-OLBUMSFYSA-N. The full InChI is InChI=1S/C35H25FN2O5/c1-20(39)43-25-17-12-23(13-18-25)33(41)31-30(32(40)22-10-15-24(36)16-11-22)35(26-7-3-4-8-27(26)37-34(35)42)29-19-14-21-6-2-5-9-28(21)38(29)31/h2-19,29-31H,1H3,(H,37,42)/t29-,30+,31-,35-/m0/s1.

What are the key properties of [4-[(1'S,2'R,3S,3'aS)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate?

[4-[(1'S,2'R,3S,3'aS)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate has a molecular weight of 572.59 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1'S,2'R,3S,3'aS)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate is sourced from PubChem (CID 100832275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).