[2-[5-amino-4-[5-(4-methylpiperazine-1-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-5-[2-(dimethylcarbamoyl)phenoxy]phenyl]iodanium

C33H33IN7O4+ — CID 163433037

About [2-[5-amino-4-[5-(4-methylpiperazine-1-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-5-[2-(dimethylcarbamoyl)phenoxy]phenyl]iodanium

[2-[5-amino-4-[5-(4-methylpiperazine-1-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-5-[2-(dimethylcarbamoyl)phenoxy]phenyl]iodanium (PubChem CID 163433037) has the molecular formula C33H33IN7O4+ and a molecular weight of 718.58 g/mol. Its IUPAC name is [2-[5-amino-4-[5-(4-methylpiperazine-1-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-5-[2-(dimethylcarbamoyl)phenoxy]phenyl]iodanium.

Molecular Properties

• Compound Name: [2-[5-amino-4-[5-(4-methylpiperazine-1-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-5-[2-(dimethylcarbamoyl)phenoxy]phenyl]iodanium
• PubChem CID: 163433037
• Molecular Formula: C33H33IN7O4+
• Molecular Weight: 718.58 g/mol
• Exact Mass: 718.16
• IUPAC Name: [2-[5-amino-4-[5-(4-methylpiperazine-1-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-5-[2-(dimethylcarbamoyl)phenoxy]phenyl]iodanium
• SMILES: CN1CCN(C(=O)c2ccc3[nH]c(C(=O)c4cnn(-c5ccc(Oc6ccccc6C(=O)N(C)C)cc5[IH+])c4N)cc3c2)CC1
• InChI: InChI=1S/C33H32IN7O4/c1-38(2)33(44)23-6-4-5-7-29(23)45-22-9-11-28(25(34)18-22)41-31(35)24(19-36-41)30(42)27-17-21-16-20(8-10-26(21)37-27)32(43)40-14-12-39(3)13-15-40/h4-11,16-19,34H,12-15H2,1-3H3,(H2-,35,36,37,42,43)/p+1
• InChIKey: ASDBJLSOPITOHO-UHFFFAOYSA-O
• XLogP: 0.50
• TPSA: 129.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	718.58
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[5-amino-4-[5-(4-methylpiperazine-1-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-5-[2-(dimethylcarbamoyl)phenoxy]phenyl]iodanium?

The IUPAC name of [2-[5-amino-4-[5-(4-methylpiperazine-1-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-5-[2-(dimethylcarbamoyl)phenoxy]phenyl]iodanium (CID 163433037) is [2-[5-amino-4-[5-(4-methylpiperazine-1-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-5-[2-(dimethylcarbamoyl)phenoxy]phenyl]iodanium.

What is the SMILES notation for [2-[5-amino-4-[5-(4-methylpiperazine-1-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-5-[2-(dimethylcarbamoyl)phenoxy]phenyl]iodanium?

The canonical SMILES for [2-[5-amino-4-[5-(4-methylpiperazine-1-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-5-[2-(dimethylcarbamoyl)phenoxy]phenyl]iodanium is CN1CCN(C(=O)c2ccc3[nH]c(C(=O)c4cnn(-c5ccc(Oc6ccccc6C(=O)N(C)C)cc5[IH+])c4N)cc3c2)CC1.

What is the InChIKey of [2-[5-amino-4-[5-(4-methylpiperazine-1-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-5-[2-(dimethylcarbamoyl)phenoxy]phenyl]iodanium?

The InChIKey is ASDBJLSOPITOHO-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H32IN7O4/c1-38(2)33(44)23-6-4-5-7-29(23)45-22-9-11-28(25(34)18-22)41-31(35)24(19-36-41)30(42)27-17-21-16-20(8-10-26(21)37-27)32(43)40-14-12-39(3)13-15-40/h4-11,16-19,34H,12-15H2,1-3H3,(H2-,35,36,37,42,43)/p+1.

What are the key properties of [2-[5-amino-4-[5-(4-methylpiperazine-1-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-5-[2-(dimethylcarbamoyl)phenoxy]phenyl]iodanium?

[2-[5-amino-4-[5-(4-methylpiperazine-1-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-5-[2-(dimethylcarbamoyl)phenoxy]phenyl]iodanium has a molecular weight of 718.58 g/mol, XLogP of 0.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-amino-4-[5-(4-methylpiperazine-1-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-5-[2-(dimethylcarbamoyl)phenoxy]phenyl]iodanium is sourced from PubChem (CID 163433037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).