(2'S,3S,3'R,10'bS)-3'-(4-chlorobenzoyl)-2'-(4-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one

C33H22ClN3O5 — CID 98454588

About (2'S,3S,3'R,10'bS)-3'-(4-chlorobenzoyl)-2'-(4-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one

(2'S,3S,3'R,10'bS)-3'-(4-chlorobenzoyl)-2'-(4-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 98454588) has the molecular formula C33H22ClN3O5 and a molecular weight of 576.01 g/mol. Its IUPAC name is (2'S,3S,3'R,10'bS)-3'-(4-chlorobenzoyl)-2'-(4-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

Molecular Properties

• Compound Name: (2'S,3S,3'R,10'bS)-3'-(4-chlorobenzoyl)-2'-(4-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 98454588
• Molecular Formula: C33H22ClN3O5
• Molecular Weight: 576.01 g/mol
• Exact Mass: 575.12
• IUPAC Name: (2'S,3S,3'R,10'bS)-3'-(4-chlorobenzoyl)-2'-(4-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• SMILES: O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)N2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12
• InChI: InChI=1S/C33H22ClN3O5/c34-22-13-9-21(10-14-22)30(39)28-27(29(38)20-11-15-23(16-12-20)37(41)42)33(25-7-3-4-8-26(25)35-32(33)40)31-24-6-2-1-5-19(24)17-18-36(28)31/h1-18,27-28,31H,(H,35,40)/t27-,28+,31-,33+/m0/s1
• InChIKey: WIXOSKXCILXJHS-DZDVJMQSSA-N
• XLogP: 6.23
• TPSA: 109.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.01
LogP ≤ 5	6.23
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'S,3S,3'R,10'bS)-3'-(4-chlorobenzoyl)-2'-(4-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The IUPAC name of (2'S,3S,3'R,10'bS)-3'-(4-chlorobenzoyl)-2'-(4-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 98454588) is (2'S,3S,3'R,10'bS)-3'-(4-chlorobenzoyl)-2'-(4-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

What is the SMILES notation for (2'S,3S,3'R,10'bS)-3'-(4-chlorobenzoyl)-2'-(4-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The canonical SMILES for (2'S,3S,3'R,10'bS)-3'-(4-chlorobenzoyl)-2'-(4-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)N2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12.

What is the InChIKey of (2'S,3S,3'R,10'bS)-3'-(4-chlorobenzoyl)-2'-(4-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The InChIKey is WIXOSKXCILXJHS-DZDVJMQSSA-N. The full InChI is InChI=1S/C33H22ClN3O5/c34-22-13-9-21(10-14-22)30(39)28-27(29(38)20-11-15-23(16-12-20)37(41)42)33(25-7-3-4-8-26(25)35-32(33)40)31-24-6-2-1-5-19(24)17-18-36(28)31/h1-18,27-28,31H,(H,35,40)/t27-,28+,31-,33+/m0/s1.

What are the key properties of (2'S,3S,3'R,10'bS)-3'-(4-chlorobenzoyl)-2'-(4-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

(2'S,3S,3'R,10'bS)-3'-(4-chlorobenzoyl)-2'-(4-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one has a molecular weight of 576.01 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,3S,3'R,10'bS)-3'-(4-chlorobenzoyl)-2'-(4-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 98454588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).