(2'R,3S,3'R,10'bR)-2'-benzoyl-3'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one

C33H23N3O5 — CID 6584991

About (2'R,3S,3'R,10'bR)-2'-benzoyl-3'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one

(2'R,3S,3'R,10'bR)-2'-benzoyl-3'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 6584991) has the molecular formula C33H23N3O5 and a molecular weight of 541.56 g/mol. Its IUPAC name is (2'R,3S,3'R,10'bR)-2'-benzoyl-3'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

Molecular Properties

• Compound Name: (2'R,3S,3'R,10'bR)-2'-benzoyl-3'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 6584991
• Molecular Formula: C33H23N3O5
• Molecular Weight: 541.56 g/mol
• Exact Mass: 541.16
• IUPAC Name: (2'R,3S,3'R,10'bR)-2'-benzoyl-3'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• SMILES: O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12
• InChI: InChI=1S/C33H23N3O5/c37-29(21-10-2-1-3-11-21)27-28(30(38)22-12-8-13-23(19-22)36(40)41)35-18-17-20-9-4-5-14-24(20)31(35)33(27)25-15-6-7-16-26(25)34-32(33)39/h1-19,27-28,31H,(H,34,39)/t27-,28-,31-,33-/m1/s1
• InChIKey: OZHQHXSCWYIWIL-RACNZAJVSA-N
• XLogP: 5.58
• 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	5.58
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 (2'R,3S,3'R,10'bR)-2'-benzoyl-3'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The IUPAC name of (2'R,3S,3'R,10'bR)-2'-benzoyl-3'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 6584991) is (2'R,3S,3'R,10'bR)-2'-benzoyl-3'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

What is the SMILES notation for (2'R,3S,3'R,10'bR)-2'-benzoyl-3'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The canonical SMILES for (2'R,3S,3'R,10'bR)-2'-benzoyl-3'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12.

What is the InChIKey of (2'R,3S,3'R,10'bR)-2'-benzoyl-3'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

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

What are the key properties of (2'R,3S,3'R,10'bR)-2'-benzoyl-3'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

(2'R,3S,3'R,10'bR)-2'-benzoyl-3'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one has a molecular weight of 541.56 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3S,3'R,10'bR)-2'-benzoyl-3'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 6584991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).