3-[1-[3-(4-methylpiperazin-1-yl)propyl]indazol-3-yl]-4-(1-naphthalen-2-ylindol-3-yl)pyrrole-2,5-dione

C37H34N6O2 — CID 10188786

About 3-[1-[3-(4-methylpiperazin-1-yl)propyl]indazol-3-yl]-4-(1-naphthalen-2-ylindol-3-yl)pyrrole-2,5-dione

3-[1-[3-(4-methylpiperazin-1-yl)propyl]indazol-3-yl]-4-(1-naphthalen-2-ylindol-3-yl)pyrrole-2,5-dione (PubChem CID 10188786) has the molecular formula C37H34N6O2 and a molecular weight of 594.72 g/mol. Its IUPAC name is 3-[1-[3-(4-methylpiperazin-1-yl)propyl]indazol-3-yl]-4-(1-naphthalen-2-ylindol-3-yl)pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 3-[1-[3-(4-methylpiperazin-1-yl)propyl]indazol-3-yl]-4-(1-naphthalen-2-ylindol-3-yl)pyrrole-2,5-dione
• PubChem CID: 10188786
• Molecular Formula: C37H34N6O2
• Molecular Weight: 594.72 g/mol
• Exact Mass: 594.27
• IUPAC Name: 3-[1-[3-(4-methylpiperazin-1-yl)propyl]indazol-3-yl]-4-(1-naphthalen-2-ylindol-3-yl)pyrrole-2,5-dione
• SMILES: CN1CCN(CCCn2nc(C3=C(c4cn(-c5ccc6ccccc6c5)c5ccccc45)C(=O)NC3=O)c3ccccc32)CC1
• InChI: InChI=1S/C37H34N6O2/c1-40-19-21-41(22-20-40)17-8-18-43-32-14-7-5-12-29(32)35(39-43)34-33(36(44)38-37(34)45)30-24-42(31-13-6-4-11-28(30)31)27-16-15-25-9-2-3-10-26(25)23-27/h2-7,9-16,23-24H,8,17-22H2,1H3,(H,38,44,45)
• InChIKey: VJVSHXVHOJVSOB-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 75.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.72
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
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 3-[1-[3-(4-methylpiperazin-1-yl)propyl]indazol-3-yl]-4-(1-naphthalen-2-ylindol-3-yl)pyrrole-2,5-dione?

The IUPAC name of 3-[1-[3-(4-methylpiperazin-1-yl)propyl]indazol-3-yl]-4-(1-naphthalen-2-ylindol-3-yl)pyrrole-2,5-dione (CID 10188786) is 3-[1-[3-(4-methylpiperazin-1-yl)propyl]indazol-3-yl]-4-(1-naphthalen-2-ylindol-3-yl)pyrrole-2,5-dione.

What is the SMILES notation for 3-[1-[3-(4-methylpiperazin-1-yl)propyl]indazol-3-yl]-4-(1-naphthalen-2-ylindol-3-yl)pyrrole-2,5-dione?

The canonical SMILES for 3-[1-[3-(4-methylpiperazin-1-yl)propyl]indazol-3-yl]-4-(1-naphthalen-2-ylindol-3-yl)pyrrole-2,5-dione is CN1CCN(CCCn2nc(C3=C(c4cn(-c5ccc6ccccc6c5)c5ccccc45)C(=O)NC3=O)c3ccccc32)CC1.

What is the InChIKey of 3-[1-[3-(4-methylpiperazin-1-yl)propyl]indazol-3-yl]-4-(1-naphthalen-2-ylindol-3-yl)pyrrole-2,5-dione?

The InChIKey is VJVSHXVHOJVSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N6O2/c1-40-19-21-41(22-20-40)17-8-18-43-32-14-7-5-12-29(32)35(39-43)34-33(36(44)38-37(34)45)30-24-42(31-13-6-4-11-28(30)31)27-16-15-25-9-2-3-10-26(25)23-27/h2-7,9-16,23-24H,8,17-22H2,1H3,(H,38,44,45).

What are the key properties of 3-[1-[3-(4-methylpiperazin-1-yl)propyl]indazol-3-yl]-4-(1-naphthalen-2-ylindol-3-yl)pyrrole-2,5-dione?

3-[1-[3-(4-methylpiperazin-1-yl)propyl]indazol-3-yl]-4-(1-naphthalen-2-ylindol-3-yl)pyrrole-2,5-dione has a molecular weight of 594.72 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-(4-methylpiperazin-1-yl)propyl]indazol-3-yl]-4-(1-naphthalen-2-ylindol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 10188786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).