(1'R,2'S,3S,3'aS)-1'-benzoyl-8'-methyl-2'-(3-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C34H25N3O5 — CID 98455608

About (1'R,2'S,3S,3'aS)-1'-benzoyl-8'-methyl-2'-(3-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'R,2'S,3S,3'aS)-1'-benzoyl-8'-methyl-2'-(3-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 98455608) has the molecular formula C34H25N3O5 and a molecular weight of 555.59 g/mol. Its IUPAC name is (1'R,2'S,3S,3'aS)-1'-benzoyl-8'-methyl-2'-(3-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

• Compound Name: (1'R,2'S,3S,3'aS)-1'-benzoyl-8'-methyl-2'-(3-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 98455608
• Molecular Formula: C34H25N3O5
• Molecular Weight: 555.59 g/mol
• Exact Mass: 555.18
• IUPAC Name: (1'R,2'S,3S,3'aS)-1'-benzoyl-8'-methyl-2'-(3-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: Cc1ccc2c(c1)N1[C@@H](C=C2)[C@]2(C(=O)Nc3ccccc32)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1C(=O)c1ccccc1
• InChI: InChI=1S/C34H25N3O5/c1-20-14-15-21-16-17-28-34(25-12-5-6-13-26(25)35-33(34)40)29(31(38)23-10-7-11-24(19-23)37(41)42)30(36(28)27(21)18-20)32(39)22-8-3-2-4-9-22/h2-19,28-30H,1H3,(H,35,40)/t28-,29-,30+,34-/m0/s1
• InChIKey: SETJNAPNEKCWEW-IANDGLOUSA-N
• XLogP: 5.76
• TPSA: 109.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.59
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1'R,2'S,3S,3'aS)-1'-benzoyl-8'-methyl-2'-(3-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The IUPAC name of (1'R,2'S,3S,3'aS)-1'-benzoyl-8'-methyl-2'-(3-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 98455608) is (1'R,2'S,3S,3'aS)-1'-benzoyl-8'-methyl-2'-(3-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

What is the SMILES notation for (1'R,2'S,3S,3'aS)-1'-benzoyl-8'-methyl-2'-(3-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The canonical SMILES for (1'R,2'S,3S,3'aS)-1'-benzoyl-8'-methyl-2'-(3-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is Cc1ccc2c(c1)N1[C@@H](C=C2)[C@]2(C(=O)Nc3ccccc32)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1C(=O)c1ccccc1.

What is the InChIKey of (1'R,2'S,3S,3'aS)-1'-benzoyl-8'-methyl-2'-(3-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The InChIKey is SETJNAPNEKCWEW-IANDGLOUSA-N. The full InChI is InChI=1S/C34H25N3O5/c1-20-14-15-21-16-17-28-34(25-12-5-6-13-26(25)35-33(34)40)29(31(38)23-10-7-11-24(19-23)37(41)42)30(36(28)27(21)18-20)32(39)22-8-3-2-4-9-22/h2-19,28-30H,1H3,(H,35,40)/t28-,29-,30+,34-/m0/s1.

What are the key properties of (1'R,2'S,3S,3'aS)-1'-benzoyl-8'-methyl-2'-(3-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

(1'R,2'S,3S,3'aS)-1'-benzoyl-8'-methyl-2'-(3-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 555.59 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,2'S,3S,3'aS)-1'-benzoyl-8'-methyl-2'-(3-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 98455608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).