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

C33H22BrN3O5 — CID 124779624

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

(2'R,3R,3'S,10'bS)-2'-(4-bromobenzoyl)-3'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 124779624) has the molecular formula C33H22BrN3O5 and a molecular weight of 620.46 g/mol. Its IUPAC name is (2'R,3R,3'S,10'bS)-2'-(4-bromobenzoyl)-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,3R,3'S,10'bS)-2'-(4-bromobenzoyl)-3'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 124779624
• Molecular Formula: C33H22BrN3O5
• Molecular Weight: 620.46 g/mol
• Exact Mass: 619.07
• IUPAC Name: (2'R,3R,3'S,10'bS)-2'-(4-bromobenzoyl)-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)c2ccc(Br)cc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=CN12
• InChI: InChI=1S/C33H22BrN3O5/c34-22-14-12-20(13-15-22)29(38)27-28(30(39)21-7-5-8-23(18-21)37(41)42)36-17-16-19-6-1-2-9-24(19)31(36)33(27)25-10-3-4-11-26(25)35-32(33)40/h1-18,27-28,31H,(H,35,40)/t27-,28+,31+,33+/m1/s1
• InChIKey: OYDUHNVBJBYTNM-UPOHCCNUSA-N
• XLogP: 6.34
• 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	620.46
LogP ≤ 5	6.34
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,3R,3'S,10'bS)-2'-(4-bromobenzoyl)-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,3R,3'S,10'bS)-2'-(4-bromobenzoyl)-3'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 124779624) is (2'R,3R,3'S,10'bS)-2'-(4-bromobenzoyl)-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,3R,3'S,10'bS)-2'-(4-bromobenzoyl)-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,3R,3'S,10'bS)-2'-(4-bromobenzoyl)-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)c2ccc(Br)cc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=CN12.

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

The InChIKey is OYDUHNVBJBYTNM-UPOHCCNUSA-N. The full InChI is InChI=1S/C33H22BrN3O5/c34-22-14-12-20(13-15-22)29(38)27-28(30(39)21-7-5-8-23(18-21)37(41)42)36-17-16-19-6-1-2-9-24(19)31(36)33(27)25-10-3-4-11-26(25)35-32(33)40/h1-18,27-28,31H,(H,35,40)/t27-,28+,31+,33+/m1/s1.

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

(2'R,3R,3'S,10'bS)-2'-(4-bromobenzoyl)-3'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one has a molecular weight of 620.46 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3R,3'S,10'bS)-2'-(4-bromobenzoyl)-3'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 124779624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).