(1'S,2'R,3R,3'aR)-1'-benzoyl-2'-(2-fluorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C33H23FN2O3 — CID 93116514

About (1'S,2'R,3R,3'aR)-1'-benzoyl-2'-(2-fluorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'S,2'R,3R,3'aR)-1'-benzoyl-2'-(2-fluorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 93116514) has the molecular formula C33H23FN2O3 and a molecular weight of 514.56 g/mol. Its IUPAC name is (1'S,2'R,3R,3'aR)-1'-benzoyl-2'-(2-fluorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

• Compound Name: (1'S,2'R,3R,3'aR)-1'-benzoyl-2'-(2-fluorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 93116514
• Molecular Formula: C33H23FN2O3
• Molecular Weight: 514.56 g/mol
• Exact Mass: 514.17
• IUPAC Name: (1'S,2'R,3R,3'aR)-1'-benzoyl-2'-(2-fluorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: O=C(c1ccccc1)[C@@H]1[C@H](C(=O)c2ccccc2F)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12
• InChI: InChI=1S/C33H23FN2O3/c34-24-15-7-5-13-22(24)31(38)28-29(30(37)21-11-2-1-3-12-21)36-26-17-9-4-10-20(26)18-19-27(36)33(28)23-14-6-8-16-25(23)35-32(33)39/h1-19,27-29H,(H,35,39)/t27-,28-,29+,33-/m1/s1
• InChIKey: WTVFNLGSSLDTBR-NBJHOTSESA-N
• XLogP: 5.68
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.56
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,3R,3'aR)-1'-benzoyl-2'-(2-fluorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The IUPAC name of (1'S,2'R,3R,3'aR)-1'-benzoyl-2'-(2-fluorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 93116514) is (1'S,2'R,3R,3'aR)-1'-benzoyl-2'-(2-fluorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

What is the SMILES notation for (1'S,2'R,3R,3'aR)-1'-benzoyl-2'-(2-fluorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The canonical SMILES for (1'S,2'R,3R,3'aR)-1'-benzoyl-2'-(2-fluorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is O=C(c1ccccc1)[C@@H]1[C@H](C(=O)c2ccccc2F)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12.

What is the InChIKey of (1'S,2'R,3R,3'aR)-1'-benzoyl-2'-(2-fluorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The InChIKey is WTVFNLGSSLDTBR-NBJHOTSESA-N. The full InChI is InChI=1S/C33H23FN2O3/c34-24-15-7-5-13-22(24)31(38)28-29(30(37)21-11-2-1-3-12-21)36-26-17-9-4-10-20(26)18-19-27(36)33(28)23-14-6-8-16-25(23)35-32(33)39/h1-19,27-29H,(H,35,39)/t27-,28-,29+,33-/m1/s1.

What are the key properties of (1'S,2'R,3R,3'aR)-1'-benzoyl-2'-(2-fluorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

(1'S,2'R,3R,3'aR)-1'-benzoyl-2'-(2-fluorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 514.56 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2'R,3R,3'aR)-1'-benzoyl-2'-(2-fluorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 93116514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).