[4-[2'-(4-nitrobenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate

C35H25N3O7 — CID 44663792

About [4-[2'-(4-nitrobenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate

[4-[2'-(4-nitrobenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate (PubChem CID 44663792) has the molecular formula C35H25N3O7 and a molecular weight of 599.60 g/mol. Its IUPAC name is [4-[2'-(4-nitrobenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[2'-(4-nitrobenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate
• PubChem CID: 44663792
• Molecular Formula: C35H25N3O7
• Molecular Weight: 599.60 g/mol
• Exact Mass: 599.17
• IUPAC Name: [4-[2'-(4-nitrobenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate
• SMILES: CC(=O)Oc1ccc(C(=O)C2C(C(=O)c3ccc([N+](=O)[O-])cc3)C3(C(=O)Nc4ccccc43)C3c4ccccc4C=CN23)cc1
• InChI: InChI=1S/C35H25N3O7/c1-20(39)45-25-16-12-23(13-17-25)32(41)30-29(31(40)22-10-14-24(15-11-22)38(43)44)35(27-8-4-5-9-28(27)36-34(35)42)33-26-7-3-2-6-21(26)18-19-37(30)33/h2-19,29-30,33H,1H3,(H,36,42)
• InChIKey: KHCJVOYEERZCRS-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 135.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.60
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2'-(4-nitrobenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate?

The IUPAC name of [4-[2'-(4-nitrobenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate (CID 44663792) is [4-[2'-(4-nitrobenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate.

What is the SMILES notation for [4-[2'-(4-nitrobenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate?

The canonical SMILES for [4-[2'-(4-nitrobenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)C2C(C(=O)c3ccc([N+](=O)[O-])cc3)C3(C(=O)Nc4ccccc43)C3c4ccccc4C=CN23)cc1.

What is the InChIKey of [4-[2'-(4-nitrobenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate?

The InChIKey is KHCJVOYEERZCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25N3O7/c1-20(39)45-25-16-12-23(13-17-25)32(41)30-29(31(40)22-10-14-24(15-11-22)38(43)44)35(27-8-4-5-9-28(27)36-34(35)42)33-26-7-3-2-6-21(26)18-19-37(30)33/h2-19,29-30,33H,1H3,(H,36,42).

What are the key properties of [4-[2'-(4-nitrobenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate?

[4-[2'-(4-nitrobenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate has a molecular weight of 599.60 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2'-(4-nitrobenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate is sourced from PubChem (CID 44663792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).