(1'S,2'S,3S,3'aS)-5'-methyl-2'-(3-nitrobenzoyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C34H24N4O7 — CID 100873858

About (1'S,2'S,3S,3'aS)-5'-methyl-2'-(3-nitrobenzoyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'S,2'S,3S,3'aS)-5'-methyl-2'-(3-nitrobenzoyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 100873858) has the molecular formula C34H24N4O7 and a molecular weight of 600.59 g/mol. Its IUPAC name is (1'S,2'S,3S,3'aS)-5'-methyl-2'-(3-nitrobenzoyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

• Compound Name: (1'S,2'S,3S,3'aS)-5'-methyl-2'-(3-nitrobenzoyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 100873858
• Molecular Formula: C34H24N4O7
• Molecular Weight: 600.59 g/mol
• Exact Mass: 600.16
• IUPAC Name: (1'S,2'S,3S,3'aS)-5'-methyl-2'-(3-nitrobenzoyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](C(=O)c1cccc([N+](=O)[O-])c1)[C@@]21C(=O)Nc2ccccc21
• InChI: InChI=1S/C34H24N4O7/c1-19-17-28-34(25-10-3-4-11-26(25)35-33(34)41)29(31(39)21-7-6-8-23(18-21)38(44)45)30(36(28)27-12-5-2-9-24(19)27)32(40)20-13-15-22(16-14-20)37(42)43/h2-18,28-30H,1H3,(H,35,41)/t28-,29-,30-,34-/m0/s1
• InChIKey: CELMTJHKWOYMKC-DCMQHHMNSA-N
• XLogP: 5.75
• TPSA: 152.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.59
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'S,2'S,3S,3'aS)-5'-methyl-2'-(3-nitrobenzoyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The IUPAC name of (1'S,2'S,3S,3'aS)-5'-methyl-2'-(3-nitrobenzoyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 100873858) is (1'S,2'S,3S,3'aS)-5'-methyl-2'-(3-nitrobenzoyl)-1'-(4-nitrobenzoyl)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'S,3S,3'aS)-5'-methyl-2'-(3-nitrobenzoyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The canonical SMILES for (1'S,2'S,3S,3'aS)-5'-methyl-2'-(3-nitrobenzoyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](C(=O)c1cccc([N+](=O)[O-])c1)[C@@]21C(=O)Nc2ccccc21.

What is the InChIKey of (1'S,2'S,3S,3'aS)-5'-methyl-2'-(3-nitrobenzoyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The InChIKey is CELMTJHKWOYMKC-DCMQHHMNSA-N. The full InChI is InChI=1S/C34H24N4O7/c1-19-17-28-34(25-10-3-4-11-26(25)35-33(34)41)29(31(39)21-7-6-8-23(18-21)38(44)45)30(36(28)27-12-5-2-9-24(19)27)32(40)20-13-15-22(16-14-20)37(42)43/h2-18,28-30H,1H3,(H,35,41)/t28-,29-,30-,34-/m0/s1.

What are the key properties of (1'S,2'S,3S,3'aS)-5'-methyl-2'-(3-nitrobenzoyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

(1'S,2'S,3S,3'aS)-5'-methyl-2'-(3-nitrobenzoyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 600.59 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2'S,3S,3'aS)-5'-methyl-2'-(3-nitrobenzoyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 100873858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).