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

C34H24ClN3O5 — CID 98455606

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

(1'R,2'S,3R,3'aR)-2'-(2-chlorobenzoyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 98455606) has the molecular formula C34H24ClN3O5 and a molecular weight of 590.04 g/mol. Its IUPAC name is (1'R,2'S,3R,3'aR)-2'-(2-chlorobenzoyl)-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'R,2'S,3R,3'aR)-2'-(2-chlorobenzoyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 98455606
• Molecular Formula: C34H24ClN3O5
• Molecular Weight: 590.04 g/mol
• Exact Mass: 589.14
• IUPAC Name: (1'R,2'S,3R,3'aR)-2'-(2-chlorobenzoyl)-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)c1ccccc1Cl)[C@]21C(=O)Nc2ccccc21
• InChI: InChI=1S/C34H24ClN3O5/c1-19-18-28-34(24-10-4-6-12-26(24)36-33(34)41)29(32(40)23-9-2-5-11-25(23)35)30(37(28)27-13-7-3-8-22(19)27)31(39)20-14-16-21(17-15-20)38(42)43/h2-18,28-30H,1H3,(H,36,41)/t28-,29+,30-,34-/m1/s1
• InChIKey: NWWPPZXHZYEGEJ-YQQRZDPSSA-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'R,2'S,3R,3'aR)-2'-(2-chlorobenzoyl)-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'R,2'S,3R,3'aR)-2'-(2-chlorobenzoyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 98455606) is (1'R,2'S,3R,3'aR)-2'-(2-chlorobenzoyl)-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'R,2'S,3R,3'aR)-2'-(2-chlorobenzoyl)-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'R,2'S,3R,3'aR)-2'-(2-chlorobenzoyl)-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)c1ccccc1Cl)[C@]21C(=O)Nc2ccccc21.

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

The InChIKey is NWWPPZXHZYEGEJ-YQQRZDPSSA-N. The full InChI is InChI=1S/C34H24ClN3O5/c1-19-18-28-34(24-10-4-6-12-26(24)36-33(34)41)29(32(40)23-9-2-5-11-25(23)35)30(37(28)27-13-7-3-8-22(19)27)31(39)20-14-16-21(17-15-20)38(42)43/h2-18,28-30H,1H3,(H,36,41)/t28-,29+,30-,34-/m1/s1.

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

(1'R,2'S,3R,3'aR)-2'-(2-chlorobenzoyl)-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 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'R,2'S,3R,3'aR)-2'-(2-chlorobenzoyl)-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 98455606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).