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

C33H21Cl2N3O5 — CID 124779263

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

(2'R,3S,3'S,10'bS)-3'-(2,4-dichlorobenzoyl)-2'-(4-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 124779263) has the molecular formula C33H21Cl2N3O5 and a molecular weight of 610.45 g/mol. Its IUPAC name is (2'R,3S,3'S,10'bS)-3'-(2,4-dichlorobenzoyl)-2'-(4-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'S,10'bS)-3'-(2,4-dichlorobenzoyl)-2'-(4-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 124779263
• Molecular Formula: C33H21Cl2N3O5
• Molecular Weight: 610.45 g/mol
• Exact Mass: 609.09
• IUPAC Name: (2'R,3S,3'S,10'bS)-3'-(2,4-dichlorobenzoyl)-2'-(4-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• SMILES: O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@H](C(=O)c2ccc([N+](=O)[O-])cc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=CN12
• InChI: InChI=1S/C33H21Cl2N3O5/c34-20-11-14-23(25(35)17-20)30(40)28-27(29(39)19-9-12-21(13-10-19)38(42)43)33(24-7-3-4-8-26(24)36-32(33)41)31-22-6-2-1-5-18(22)15-16-37(28)31/h1-17,27-28,31H,(H,36,41)/t27-,28+,31+,33-/m1/s1
• InChIKey: GYBZXUJTJFNGAH-GYPIRZFJSA-N
• XLogP: 6.88
• 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	610.45
LogP ≤ 5	6.88
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'S,10'bS)-3'-(2,4-dichlorobenzoyl)-2'-(4-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'S,10'bS)-3'-(2,4-dichlorobenzoyl)-2'-(4-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 124779263) is (2'R,3S,3'S,10'bS)-3'-(2,4-dichlorobenzoyl)-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'R,3S,3'S,10'bS)-3'-(2,4-dichlorobenzoyl)-2'-(4-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'S,10'bS)-3'-(2,4-dichlorobenzoyl)-2'-(4-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@H](C(=O)c2ccc([N+](=O)[O-])cc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=CN12.

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

The InChIKey is GYBZXUJTJFNGAH-GYPIRZFJSA-N. The full InChI is InChI=1S/C33H21Cl2N3O5/c34-20-11-14-23(25(35)17-20)30(40)28-27(29(39)19-9-12-21(13-10-19)38(42)43)33(24-7-3-4-8-26(24)36-32(33)41)31-22-6-2-1-5-18(22)15-16-37(28)31/h1-17,27-28,31H,(H,36,41)/t27-,28+,31+,33-/m1/s1.

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

(2'R,3S,3'S,10'bS)-3'-(2,4-dichlorobenzoyl)-2'-(4-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one has a molecular weight of 610.45 g/mol, XLogP of 6.88, 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'S,10'bS)-3'-(2,4-dichlorobenzoyl)-2'-(4-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 124779263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).