2-[6-(5-carboxy-1,3-dioxoisoindol-2-yl)-9-methylcarbazol-3-yl]-1,3-dioxoisoindole-5-carboxylic acid

C31H17N3O8 — CID 101082392

About 2-[6-(5-carboxy-1,3-dioxoisoindol-2-yl)-9-methylcarbazol-3-yl]-1,3-dioxoisoindole-5-carboxylic acid

2-[6-(5-carboxy-1,3-dioxoisoindol-2-yl)-9-methylcarbazol-3-yl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 101082392) has the molecular formula C31H17N3O8 and a molecular weight of 559.49 g/mol. Its IUPAC name is 2-[6-(5-carboxy-1,3-dioxoisoindol-2-yl)-9-methylcarbazol-3-yl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[6-(5-carboxy-1,3-dioxoisoindol-2-yl)-9-methylcarbazol-3-yl]-1,3-dioxoisoindole-5-carboxylic acid
• PubChem CID: 101082392
• Molecular Formula: C31H17N3O8
• Molecular Weight: 559.49 g/mol
• Exact Mass: 559.10
• IUPAC Name: 2-[6-(5-carboxy-1,3-dioxoisoindol-2-yl)-9-methylcarbazol-3-yl]-1,3-dioxoisoindole-5-carboxylic acid
• SMILES: Cn1c2ccc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)cc2c2cc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)ccc21
• InChI: InChI=1S/C31H17N3O8/c1-32-24-8-4-16(33-26(35)18-6-2-14(30(39)40)10-22(18)28(33)37)12-20(24)21-13-17(5-9-25(21)32)34-27(36)19-7-3-15(31(41)42)11-23(19)29(34)38/h2-13H,1H3,(H,39,40)(H,41,42)
• InChIKey: NUKDNGYYMSBHRR-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 154.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.49
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-(5-carboxy-1,3-dioxoisoindol-2-yl)-9-methylcarbazol-3-yl]-1,3-dioxoisoindole-5-carboxylic acid?

The IUPAC name of 2-[6-(5-carboxy-1,3-dioxoisoindol-2-yl)-9-methylcarbazol-3-yl]-1,3-dioxoisoindole-5-carboxylic acid (CID 101082392) is 2-[6-(5-carboxy-1,3-dioxoisoindol-2-yl)-9-methylcarbazol-3-yl]-1,3-dioxoisoindole-5-carboxylic acid.

What is the SMILES notation for 2-[6-(5-carboxy-1,3-dioxoisoindol-2-yl)-9-methylcarbazol-3-yl]-1,3-dioxoisoindole-5-carboxylic acid?

The canonical SMILES for 2-[6-(5-carboxy-1,3-dioxoisoindol-2-yl)-9-methylcarbazol-3-yl]-1,3-dioxoisoindole-5-carboxylic acid is Cn1c2ccc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)cc2c2cc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)ccc21.

What is the InChIKey of 2-[6-(5-carboxy-1,3-dioxoisoindol-2-yl)-9-methylcarbazol-3-yl]-1,3-dioxoisoindole-5-carboxylic acid?

The InChIKey is NUKDNGYYMSBHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17N3O8/c1-32-24-8-4-16(33-26(35)18-6-2-14(30(39)40)10-22(18)28(33)37)12-20(24)21-13-17(5-9-25(21)32)34-27(36)19-7-3-15(31(41)42)11-23(19)29(34)38/h2-13H,1H3,(H,39,40)(H,41,42).

What are the key properties of 2-[6-(5-carboxy-1,3-dioxoisoindol-2-yl)-9-methylcarbazol-3-yl]-1,3-dioxoisoindole-5-carboxylic acid?

2-[6-(5-carboxy-1,3-dioxoisoindol-2-yl)-9-methylcarbazol-3-yl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 559.49 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(5-carboxy-1,3-dioxoisoindol-2-yl)-9-methylcarbazol-3-yl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 101082392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).