3-[1-(3-imidazol-1-ylpropyl)-5-methoxyindol-3-yl]-4-(1-methylpyrazolo[3,4-b][1,5]naphthyridin-3-yl)-1-phenylpyrrole-2,5-dione

C35H28N8O3 — CID 158473920

About 3-[1-(3-imidazol-1-ylpropyl)-5-methoxyindol-3-yl]-4-(1-methylpyrazolo[3,4-b][1,5]naphthyridin-3-yl)-1-phenylpyrrole-2,5-dione

3-[1-(3-imidazol-1-ylpropyl)-5-methoxyindol-3-yl]-4-(1-methylpyrazolo[3,4-b][1,5]naphthyridin-3-yl)-1-phenylpyrrole-2,5-dione (PubChem CID 158473920) has the molecular formula C35H28N8O3 and a molecular weight of 608.66 g/mol. Its IUPAC name is 3-[1-(3-imidazol-1-ylpropyl)-5-methoxyindol-3-yl]-4-(1-methylpyrazolo[3,4-b][1,5]naphthyridin-3-yl)-1-phenylpyrrole-2,5-dione.

Molecular Properties

• Compound Name: 3-[1-(3-imidazol-1-ylpropyl)-5-methoxyindol-3-yl]-4-(1-methylpyrazolo[3,4-b][1,5]naphthyridin-3-yl)-1-phenylpyrrole-2,5-dione
• PubChem CID: 158473920
• Molecular Formula: C35H28N8O3
• Molecular Weight: 608.66 g/mol
• Exact Mass: 608.23
• IUPAC Name: 3-[1-(3-imidazol-1-ylpropyl)-5-methoxyindol-3-yl]-4-(1-methylpyrazolo[3,4-b][1,5]naphthyridin-3-yl)-1-phenylpyrrole-2,5-dione
• SMILES: COc1ccc2c(c1)c(C1=C(c3nn(C)c4nc5cccnc5cc34)C(=O)N(c3ccccc3)C1=O)cn2CCCn1ccnc1
• InChI: InChI=1S/C35H28N8O3/c1-40-33-25(19-28-27(38-33)10-6-13-37-28)32(39-40)31-30(34(44)43(35(31)45)22-8-4-3-5-9-22)26-20-42(16-7-15-41-17-14-36-21-41)29-12-11-23(46-2)18-24(26)29/h3-6,8-14,17-21H,7,15-16H2,1-2H3
• InChIKey: HGRRAKDONFRPAQ-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 112.96 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.66
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-imidazol-1-ylpropyl)-5-methoxyindol-3-yl]-4-(1-methylpyrazolo[3,4-b][1,5]naphthyridin-3-yl)-1-phenylpyrrole-2,5-dione?

The IUPAC name of 3-[1-(3-imidazol-1-ylpropyl)-5-methoxyindol-3-yl]-4-(1-methylpyrazolo[3,4-b][1,5]naphthyridin-3-yl)-1-phenylpyrrole-2,5-dione (CID 158473920) is 3-[1-(3-imidazol-1-ylpropyl)-5-methoxyindol-3-yl]-4-(1-methylpyrazolo[3,4-b][1,5]naphthyridin-3-yl)-1-phenylpyrrole-2,5-dione.

What is the SMILES notation for 3-[1-(3-imidazol-1-ylpropyl)-5-methoxyindol-3-yl]-4-(1-methylpyrazolo[3,4-b][1,5]naphthyridin-3-yl)-1-phenylpyrrole-2,5-dione?

The canonical SMILES for 3-[1-(3-imidazol-1-ylpropyl)-5-methoxyindol-3-yl]-4-(1-methylpyrazolo[3,4-b][1,5]naphthyridin-3-yl)-1-phenylpyrrole-2,5-dione is COc1ccc2c(c1)c(C1=C(c3nn(C)c4nc5cccnc5cc34)C(=O)N(c3ccccc3)C1=O)cn2CCCn1ccnc1.

What is the InChIKey of 3-[1-(3-imidazol-1-ylpropyl)-5-methoxyindol-3-yl]-4-(1-methylpyrazolo[3,4-b][1,5]naphthyridin-3-yl)-1-phenylpyrrole-2,5-dione?

The InChIKey is HGRRAKDONFRPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N8O3/c1-40-33-25(19-28-27(38-33)10-6-13-37-28)32(39-40)31-30(34(44)43(35(31)45)22-8-4-3-5-9-22)26-20-42(16-7-15-41-17-14-36-21-41)29-12-11-23(46-2)18-24(26)29/h3-6,8-14,17-21H,7,15-16H2,1-2H3.

What are the key properties of 3-[1-(3-imidazol-1-ylpropyl)-5-methoxyindol-3-yl]-4-(1-methylpyrazolo[3,4-b][1,5]naphthyridin-3-yl)-1-phenylpyrrole-2,5-dione?

3-[1-(3-imidazol-1-ylpropyl)-5-methoxyindol-3-yl]-4-(1-methylpyrazolo[3,4-b][1,5]naphthyridin-3-yl)-1-phenylpyrrole-2,5-dione has a molecular weight of 608.66 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(3-imidazol-1-ylpropyl)-5-methoxyindol-3-yl]-4-(1-methylpyrazolo[3,4-b][1,5]naphthyridin-3-yl)-1-phenylpyrrole-2,5-dione is sourced from PubChem (CID 158473920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).