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

C34H23Cl2N3O5 — CID 124827583

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

(1'S,2'S,3R,3'aS)-2'-(2,4-dichlorobenzoyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 124827583) has the molecular formula C34H23Cl2N3O5 and a molecular weight of 624.48 g/mol. Its IUPAC name is (1'S,2'S,3R,3'aS)-2'-(2,4-dichlorobenzoyl)-5'-methyl-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,3R,3'aS)-2'-(2,4-dichlorobenzoyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 124827583
• Molecular Formula: C34H23Cl2N3O5
• Molecular Weight: 624.48 g/mol
• Exact Mass: 623.10
• IUPAC Name: (1'S,2'S,3R,3'aS)-2'-(2,4-dichlorobenzoyl)-5'-methyl-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)c1ccc(Cl)cc1Cl)[C@]21C(=O)Nc2ccccc21
• InChI: InChI=1S/C34H23Cl2N3O5/c1-18-16-28-34(24-7-3-4-8-26(24)37-33(34)42)29(32(41)23-15-12-20(35)17-25(23)36)30(38(28)27-9-5-2-6-22(18)27)31(40)19-10-13-21(14-11-19)39(43)44/h2-17,28-30H,1H3,(H,37,42)/t28-,29-,30-,34+/m0/s1
• InChIKey: QKIIMVJPMJSBIP-YUAOJYLXSA-N
• XLogP: 7.15
• TPSA: 109.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.48
LogP ≤ 5	7.15
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'S,2'S,3R,3'aS)-2'-(2,4-dichlorobenzoyl)-5'-methyl-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,3R,3'aS)-2'-(2,4-dichlorobenzoyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 124827583) is (1'S,2'S,3R,3'aS)-2'-(2,4-dichlorobenzoyl)-5'-methyl-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,3R,3'aS)-2'-(2,4-dichlorobenzoyl)-5'-methyl-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,3R,3'aS)-2'-(2,4-dichlorobenzoyl)-5'-methyl-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)c1ccc(Cl)cc1Cl)[C@]21C(=O)Nc2ccccc21.

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

The InChIKey is QKIIMVJPMJSBIP-YUAOJYLXSA-N. The full InChI is InChI=1S/C34H23Cl2N3O5/c1-18-16-28-34(24-7-3-4-8-26(24)37-33(34)42)29(32(41)23-15-12-20(35)17-25(23)36)30(38(28)27-9-5-2-6-22(18)27)31(40)19-10-13-21(14-11-19)39(43)44/h2-17,28-30H,1H3,(H,37,42)/t28-,29-,30-,34+/m0/s1.

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

(1'S,2'S,3R,3'aS)-2'-(2,4-dichlorobenzoyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 624.48 g/mol, XLogP of 7.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2'S,3R,3'aS)-2'-(2,4-dichlorobenzoyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 124827583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).