ethyl 2-[(4-chlorophenyl)diazenyl]-3-hydroxy-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate

C23H22ClN3O5 — CID 136845221

About ethyl 2-[(4-chlorophenyl)diazenyl]-3-hydroxy-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate

ethyl 2-[(4-chlorophenyl)diazenyl]-3-hydroxy-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate (PubChem CID 136845221) has the molecular formula C23H22ClN3O5 and a molecular weight of 455.90 g/mol. Its IUPAC name is ethyl 2-[(4-chlorophenyl)diazenyl]-3-hydroxy-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(4-chlorophenyl)diazenyl]-3-hydroxy-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
• PubChem CID: 136845221
• Molecular Formula: C23H22ClN3O5
• Molecular Weight: 455.90 g/mol
• Exact Mass: 455.12
• IUPAC Name: ethyl 2-[(4-chlorophenyl)diazenyl]-3-hydroxy-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
• SMILES: CCOC(=O)c1c(/N=N/c2ccc(Cl)cc2)c(O)n2c1-c1cc(OC)c(OC)cc1CC2
• InChI: InChI=1S/C23H22ClN3O5/c1-4-32-23(29)19-20(26-25-15-7-5-14(24)6-8-15)22(28)27-10-9-13-11-17(30-2)18(31-3)12-16(13)21(19)27/h5-8,11-12,28H,4,9-10H2,1-3H3/b26-25+
• InChIKey: BALZAUMNFFBMMS-OCEACIFDSA-N
• XLogP: 5.68
• TPSA: 94.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.90
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chlorophenyl)diazenyl]-3-hydroxy-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?

The IUPAC name of ethyl 2-[(4-chlorophenyl)diazenyl]-3-hydroxy-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate (CID 136845221) is ethyl 2-[(4-chlorophenyl)diazenyl]-3-hydroxy-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate.

What is the SMILES notation for ethyl 2-[(4-chlorophenyl)diazenyl]-3-hydroxy-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?

The canonical SMILES for ethyl 2-[(4-chlorophenyl)diazenyl]-3-hydroxy-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate is CCOC(=O)c1c(/N=N/c2ccc(Cl)cc2)c(O)n2c1-c1cc(OC)c(OC)cc1CC2.

What is the InChIKey of ethyl 2-[(4-chlorophenyl)diazenyl]-3-hydroxy-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?

The InChIKey is BALZAUMNFFBMMS-OCEACIFDSA-N. The full InChI is InChI=1S/C23H22ClN3O5/c1-4-32-23(29)19-20(26-25-15-7-5-14(24)6-8-15)22(28)27-10-9-13-11-17(30-2)18(31-3)12-16(13)21(19)27/h5-8,11-12,28H,4,9-10H2,1-3H3/b26-25+.

What are the key properties of ethyl 2-[(4-chlorophenyl)diazenyl]-3-hydroxy-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?

ethyl 2-[(4-chlorophenyl)diazenyl]-3-hydroxy-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate has a molecular weight of 455.90 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(4-chlorophenyl)diazenyl]-3-hydroxy-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate is sourced from PubChem (CID 136845221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).