3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(pyridazine-4-carbonyl)piperidin-3-yl]urea

C21H23ClN6O2 — CID 171644630

About 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(pyridazine-4-carbonyl)piperidin-3-yl]urea

3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(pyridazine-4-carbonyl)piperidin-3-yl]urea (PubChem CID 171644630) has the molecular formula C21H23ClN6O2 and a molecular weight of 426.91 g/mol. Its IUPAC name is 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(pyridazine-4-carbonyl)piperidin-3-yl]urea.

Molecular Properties

• Compound Name: 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(pyridazine-4-carbonyl)piperidin-3-yl]urea
• PubChem CID: 171644630
• Molecular Formula: C21H23ClN6O2
• Molecular Weight: 426.91 g/mol
• Exact Mass: 426.16
• IUPAC Name: 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(pyridazine-4-carbonyl)piperidin-3-yl]urea
• SMILES: CN(C(=O)NCc1cc2cc(Cl)ccc2[nH]1)C1CCCN(C(=O)c2ccnnc2)C1
• InChI: InChI=1S/C21H23ClN6O2/c1-27(18-3-2-8-28(13-18)20(29)14-6-7-24-25-11-14)21(30)23-12-17-10-15-9-16(22)4-5-19(15)26-17/h4-7,9-11,18,26H,2-3,8,12-13H2,1H3,(H,23,30)
• InChIKey: ZOAHHJDFVIEMHB-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.91
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(pyridazine-4-carbonyl)piperidin-3-yl]urea?

The IUPAC name of 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(pyridazine-4-carbonyl)piperidin-3-yl]urea (CID 171644630) is 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(pyridazine-4-carbonyl)piperidin-3-yl]urea.

What is the SMILES notation for 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(pyridazine-4-carbonyl)piperidin-3-yl]urea?

The canonical SMILES for 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(pyridazine-4-carbonyl)piperidin-3-yl]urea is CN(C(=O)NCc1cc2cc(Cl)ccc2[nH]1)C1CCCN(C(=O)c2ccnnc2)C1.

What is the InChIKey of 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(pyridazine-4-carbonyl)piperidin-3-yl]urea?

The InChIKey is ZOAHHJDFVIEMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O2/c1-27(18-3-2-8-28(13-18)20(29)14-6-7-24-25-11-14)21(30)23-12-17-10-15-9-16(22)4-5-19(15)26-17/h4-7,9-11,18,26H,2-3,8,12-13H2,1H3,(H,23,30).

What are the key properties of 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(pyridazine-4-carbonyl)piperidin-3-yl]urea?

3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(pyridazine-4-carbonyl)piperidin-3-yl]urea has a molecular weight of 426.91 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(pyridazine-4-carbonyl)piperidin-3-yl]urea is sourced from PubChem (CID 171644630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).