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

C31H22N2O4 — CID 124794552

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

(1'S,2'R,3S,3'aS)-1'-benzoyl-2'-(furan-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 124794552) has the molecular formula C31H22N2O4 and a molecular weight of 486.53 g/mol. Its IUPAC name is (1'S,2'R,3S,3'aS)-1'-benzoyl-2'-(furan-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

• Compound Name: (1'S,2'R,3S,3'aS)-1'-benzoyl-2'-(furan-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 124794552
• Molecular Formula: C31H22N2O4
• Molecular Weight: 486.53 g/mol
• Exact Mass: 486.16
• IUPAC Name: (1'S,2'R,3S,3'aS)-1'-benzoyl-2'-(furan-2-carbonyl)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)c2ccco2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N12
• InChI: InChI=1S/C31H22N2O4/c34-28(20-10-2-1-3-11-20)27-26(29(35)24-15-8-18-37-24)31(21-12-5-6-13-22(21)32-30(31)36)25-17-16-19-9-4-7-14-23(19)33(25)27/h1-18,25-27H,(H,32,36)/t25-,26+,27-,31-/m0/s1
• InChIKey: RZUGCPXSWKNNQI-ALBQUZEBSA-N
• XLogP: 5.14
• TPSA: 79.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.53
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (1'S,2'R,3S,3'aS)-1'-benzoyl-2'-(furan-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 124794552) is (1'S,2'R,3S,3'aS)-1'-benzoyl-2'-(furan-2-carbonyl)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,3S,3'aS)-1'-benzoyl-2'-(furan-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The canonical SMILES for (1'S,2'R,3S,3'aS)-1'-benzoyl-2'-(furan-2-carbonyl)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)c2ccco2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N12.

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

The InChIKey is RZUGCPXSWKNNQI-ALBQUZEBSA-N. The full InChI is InChI=1S/C31H22N2O4/c34-28(20-10-2-1-3-11-20)27-26(29(35)24-15-8-18-37-24)31(21-12-5-6-13-22(21)32-30(31)36)25-17-16-19-9-4-7-14-23(19)33(25)27/h1-18,25-27H,(H,32,36)/t25-,26+,27-,31-/m0/s1.

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

(1'S,2'R,3S,3'aS)-1'-benzoyl-2'-(furan-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 486.53 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2'R,3S,3'aS)-1'-benzoyl-2'-(furan-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 124794552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).