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

C33H23N3O5 — CID 98142610

About (1'R,2'S,3R,3'aR)-2'-benzoyl-1'-(3-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'-benzoyl-1'-(3-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 98142610) has the molecular formula C33H23N3O5 and a molecular weight of 541.56 g/mol. Its IUPAC name is (1'R,2'S,3R,3'aR)-2'-benzoyl-1'-(3-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'-benzoyl-1'-(3-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 98142610
• Molecular Formula: C33H23N3O5
• Molecular Weight: 541.56 g/mol
• Exact Mass: 541.16
• IUPAC Name: (1'R,2'S,3R,3'aR)-2'-benzoyl-1'-(3-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: O=C(c1ccccc1)[C@@H]1[C@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@@H]2[C@@]12C(=O)Nc1ccccc12
• InChI: InChI=1S/C33H23N3O5/c37-30(21-10-2-1-3-11-21)28-29(31(38)22-12-8-13-23(19-22)36(40)41)35-26-16-7-4-9-20(26)17-18-27(35)33(28)24-14-5-6-15-25(24)34-32(33)39/h1-19,27-29H,(H,34,39)/t27-,28+,29-,33-/m1/s1
• InChIKey: ARFPDNHPVKDBPQ-VGBJTSDXSA-N
• XLogP: 5.45
• TPSA: 109.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.56
LogP ≤ 5	5.45
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'-benzoyl-1'-(3-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'-benzoyl-1'-(3-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 98142610) is (1'R,2'S,3R,3'aR)-2'-benzoyl-1'-(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'R,2'S,3R,3'aR)-2'-benzoyl-1'-(3-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'-benzoyl-1'-(3-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is O=C(c1ccccc1)[C@@H]1[C@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@@H]2[C@@]12C(=O)Nc1ccccc12.

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

The InChIKey is ARFPDNHPVKDBPQ-VGBJTSDXSA-N. The full InChI is InChI=1S/C33H23N3O5/c37-30(21-10-2-1-3-11-21)28-29(31(38)22-12-8-13-23(19-22)36(40)41)35-26-16-7-4-9-20(26)17-18-27(35)33(28)24-14-5-6-15-25(24)34-32(33)39/h1-19,27-29H,(H,34,39)/t27-,28+,29-,33-/m1/s1.

What are the key properties of (1'R,2'S,3R,3'aR)-2'-benzoyl-1'-(3-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'-benzoyl-1'-(3-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 541.56 g/mol, XLogP of 5.45, 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'-benzoyl-1'-(3-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 98142610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).