2-[2-(3,5-dichlorophenyl)sulfonyl-2-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-3-methylindol-5-yl]hydrazinyl]acetic acid

C25H27Cl2N7O4S — CID 25060064

About 2-[2-(3,5-dichlorophenyl)sulfonyl-2-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-3-methylindol-5-yl]hydrazinyl]acetic acid

2-[2-(3,5-dichlorophenyl)sulfonyl-2-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-3-methylindol-5-yl]hydrazinyl]acetic acid (PubChem CID 25060064) has the molecular formula C25H27Cl2N7O4S and a molecular weight of 592.51 g/mol. Its IUPAC name is 2-[2-(3,5-dichlorophenyl)sulfonyl-2-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-3-methylindol-5-yl]hydrazinyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(3,5-dichlorophenyl)sulfonyl-2-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-3-methylindol-5-yl]hydrazinyl]acetic acid
• PubChem CID: 25060064
• Molecular Formula: C25H27Cl2N7O4S
• Molecular Weight: 592.51 g/mol
• Exact Mass: 591.12
• IUPAC Name: 2-[2-(3,5-dichlorophenyl)sulfonyl-2-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-3-methylindol-5-yl]hydrazinyl]acetic acid
• SMILES: Cc1cn(-c2ccc(NCCN(C)C)nn2)c2ccc(N(NCC(=O)O)S(=O)(=O)c3cc(Cl)cc(Cl)c3)cc12
• InChI: InChI=1S/C25H27Cl2N7O4S/c1-16-15-33(24-7-6-23(30-31-24)28-8-9-32(2)3)22-5-4-19(13-21(16)22)34(29-14-25(35)36)39(37,38)20-11-17(26)10-18(27)12-20/h4-7,10-13,15,29H,8-9,14H2,1-3H3,(H,28,30)(H,35,36)
• InChIKey: UZRVJYQKUXCVKQ-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 132.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.51
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dichlorophenyl)sulfonyl-2-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-3-methylindol-5-yl]hydrazinyl]acetic acid?

The IUPAC name of 2-[2-(3,5-dichlorophenyl)sulfonyl-2-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-3-methylindol-5-yl]hydrazinyl]acetic acid (CID 25060064) is 2-[2-(3,5-dichlorophenyl)sulfonyl-2-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-3-methylindol-5-yl]hydrazinyl]acetic acid.

What is the SMILES notation for 2-[2-(3,5-dichlorophenyl)sulfonyl-2-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-3-methylindol-5-yl]hydrazinyl]acetic acid?

The canonical SMILES for 2-[2-(3,5-dichlorophenyl)sulfonyl-2-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-3-methylindol-5-yl]hydrazinyl]acetic acid is Cc1cn(-c2ccc(NCCN(C)C)nn2)c2ccc(N(NCC(=O)O)S(=O)(=O)c3cc(Cl)cc(Cl)c3)cc12.

What is the InChIKey of 2-[2-(3,5-dichlorophenyl)sulfonyl-2-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-3-methylindol-5-yl]hydrazinyl]acetic acid?

The InChIKey is UZRVJYQKUXCVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N7O4S/c1-16-15-33(24-7-6-23(30-31-24)28-8-9-32(2)3)22-5-4-19(13-21(16)22)34(29-14-25(35)36)39(37,38)20-11-17(26)10-18(27)12-20/h4-7,10-13,15,29H,8-9,14H2,1-3H3,(H,28,30)(H,35,36).

What are the key properties of 2-[2-(3,5-dichlorophenyl)sulfonyl-2-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-3-methylindol-5-yl]hydrazinyl]acetic acid?

2-[2-(3,5-dichlorophenyl)sulfonyl-2-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-3-methylindol-5-yl]hydrazinyl]acetic acid has a molecular weight of 592.51 g/mol, XLogP of 3.79, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,5-dichlorophenyl)sulfonyl-2-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-3-methylindol-5-yl]hydrazinyl]acetic acid is sourced from PubChem (CID 25060064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).