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

C34H24ClN3O5 — CID 4976621

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

1'-(4-chlorobenzoyl)-5'-methyl-2'-(3-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 4976621) has the molecular formula C34H24ClN3O5 and a molecular weight of 590.04 g/mol. Its IUPAC name is 1'-(4-chlorobenzoyl)-5'-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'-(4-chlorobenzoyl)-5'-methyl-2'-(3-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 4976621
• Molecular Formula: C34H24ClN3O5
• Molecular Weight: 590.04 g/mol
• Exact Mass: 589.14
• IUPAC Name: 1'-(4-chlorobenzoyl)-5'-methyl-2'-(3-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: CC1=CC2N(c3ccccc31)C(C(=O)c1ccc(Cl)cc1)C(C(=O)c1cccc([N+](=O)[O-])c1)C21C(=O)Nc2ccccc21
• InChI: InChI=1S/C34H24ClN3O5/c1-19-17-28-34(25-10-3-4-11-26(25)36-33(34)41)29(31(39)21-7-6-8-23(18-21)38(42)43)30(32(40)20-13-15-22(35)16-14-20)37(28)27-12-5-2-9-24(19)27/h2-18,28-30H,1H3,(H,36,41)
• InChIKey: UTSKPBSVUGXZSY-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 109.62 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	590.04
LogP ≤ 5	6.49
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'-(4-chlorobenzoyl)-5'-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'-(4-chlorobenzoyl)-5'-methyl-2'-(3-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 4976621) is 1'-(4-chlorobenzoyl)-5'-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'-(4-chlorobenzoyl)-5'-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'-(4-chlorobenzoyl)-5'-methyl-2'-(3-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is CC1=CC2N(c3ccccc31)C(C(=O)c1ccc(Cl)cc1)C(C(=O)c1cccc([N+](=O)[O-])c1)C21C(=O)Nc2ccccc21.

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

The InChIKey is UTSKPBSVUGXZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24ClN3O5/c1-19-17-28-34(25-10-3-4-11-26(25)36-33(34)41)29(31(39)21-7-6-8-23(18-21)38(42)43)30(32(40)20-13-15-22(35)16-14-20)37(28)27-12-5-2-9-24(19)27/h2-18,28-30H,1H3,(H,36,41).

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

1'-(4-chlorobenzoyl)-5'-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 590.04 g/mol, XLogP of 6.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(4-chlorobenzoyl)-5'-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 4976621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).