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

C37H31N3O5 — CID 124823397

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

(1'R,2'S,3S,3'aS)-2'-[4-(2-methylpropyl)benzoyl]-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 124823397) has the molecular formula C37H31N3O5 and a molecular weight of 597.67 g/mol. Its IUPAC name is (1'R,2'S,3S,3'aS)-2'-[4-(2-methylpropyl)benzoyl]-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,3S,3'aS)-2'-[4-(2-methylpropyl)benzoyl]-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 124823397
• Molecular Formula: C37H31N3O5
• Molecular Weight: 597.67 g/mol
• Exact Mass: 597.23
• IUPAC Name: (1'R,2'S,3S,3'aS)-2'-[4-(2-methylpropyl)benzoyl]-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: CC(C)Cc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@H]3[C@]23C(=O)Nc2ccccc23)cc1
• InChI: InChI=1S/C37H31N3O5/c1-22(2)21-23-11-13-25(14-12-23)34(41)32-33(35(42)26-15-18-27(19-16-26)40(44)45)39-30-10-6-3-7-24(30)17-20-31(39)37(32)28-8-4-5-9-29(28)38-36(37)43/h3-20,22,31-33H,21H2,1-2H3,(H,38,43)/t31-,32-,33+,37-/m0/s1
• InChIKey: WKIVEZKDGCBOBQ-DQGIEBHESA-N
• XLogP: 6.65
• TPSA: 109.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.67
LogP ≤ 5	6.65
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)-2'-[4-(2-methylpropyl)benzoyl]-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,3S,3'aS)-2'-[4-(2-methylpropyl)benzoyl]-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 124823397) is (1'R,2'S,3S,3'aS)-2'-[4-(2-methylpropyl)benzoyl]-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,3S,3'aS)-2'-[4-(2-methylpropyl)benzoyl]-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,3S,3'aS)-2'-[4-(2-methylpropyl)benzoyl]-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is CC(C)Cc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@H]3[C@]23C(=O)Nc2ccccc23)cc1.

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

The InChIKey is WKIVEZKDGCBOBQ-DQGIEBHESA-N. The full InChI is InChI=1S/C37H31N3O5/c1-22(2)21-23-11-13-25(14-12-23)34(41)32-33(35(42)26-15-18-27(19-16-26)40(44)45)39-30-10-6-3-7-24(30)17-20-31(39)37(32)28-8-4-5-9-29(28)38-36(37)43/h3-20,22,31-33H,21H2,1-2H3,(H,38,43)/t31-,32-,33+,37-/m0/s1.

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

(1'R,2'S,3S,3'aS)-2'-[4-(2-methylpropyl)benzoyl]-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 597.67 g/mol, XLogP of 6.65, 7 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)-2'-[4-(2-methylpropyl)benzoyl]-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 124823397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).