2,4,5-trimethyl-6-[5-[1-(oxan-4-yl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]pyridazin-3-one

C28H38N4O2 — CID 137464519

About 2,4,5-trimethyl-6-[5-[1-(oxan-4-yl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]pyridazin-3-one

2,4,5-trimethyl-6-[5-[1-(oxan-4-yl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]pyridazin-3-one (PubChem CID 137464519) has the molecular formula C28H38N4O2 and a molecular weight of 462.64 g/mol. Its IUPAC name is 2,4,5-trimethyl-6-[5-[1-(oxan-4-yl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]pyridazin-3-one.

Molecular Properties

• Compound Name: 2,4,5-trimethyl-6-[5-[1-(oxan-4-yl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]pyridazin-3-one
• PubChem CID: 137464519
• Molecular Formula: C28H38N4O2
• Molecular Weight: 462.64 g/mol
• Exact Mass: 462.30
• IUPAC Name: 2,4,5-trimethyl-6-[5-[1-(oxan-4-yl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]pyridazin-3-one
• SMILES: Cc1c(-c2[nH]c3ccc(C4CCN(C5CCOCC5)CC4)cc3c2C(C)C)nn(C)c(=O)c1C
• InChI: InChI=1S/C28H38N4O2/c1-17(2)25-23-16-21(20-8-12-32(13-9-20)22-10-14-34-15-11-22)6-7-24(23)29-27(25)26-18(3)19(4)28(33)31(5)30-26/h6-7,16-17,20,22,29H,8-15H2,1-5H3
• InChIKey: SEWDMWMNFWEUMO-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 63.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.64
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trimethyl-6-[5-[1-(oxan-4-yl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]pyridazin-3-one?

The IUPAC name of 2,4,5-trimethyl-6-[5-[1-(oxan-4-yl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]pyridazin-3-one (CID 137464519) is 2,4,5-trimethyl-6-[5-[1-(oxan-4-yl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]pyridazin-3-one.

What is the SMILES notation for 2,4,5-trimethyl-6-[5-[1-(oxan-4-yl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]pyridazin-3-one?

The canonical SMILES for 2,4,5-trimethyl-6-[5-[1-(oxan-4-yl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]pyridazin-3-one is Cc1c(-c2[nH]c3ccc(C4CCN(C5CCOCC5)CC4)cc3c2C(C)C)nn(C)c(=O)c1C.

What is the InChIKey of 2,4,5-trimethyl-6-[5-[1-(oxan-4-yl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]pyridazin-3-one?

The InChIKey is SEWDMWMNFWEUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O2/c1-17(2)25-23-16-21(20-8-12-32(13-9-20)22-10-14-34-15-11-22)6-7-24(23)29-27(25)26-18(3)19(4)28(33)31(5)30-26/h6-7,16-17,20,22,29H,8-15H2,1-5H3.

What are the key properties of 2,4,5-trimethyl-6-[5-[1-(oxan-4-yl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]pyridazin-3-one?

2,4,5-trimethyl-6-[5-[1-(oxan-4-yl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]pyridazin-3-one has a molecular weight of 462.64 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4,5-trimethyl-6-[5-[1-(oxan-4-yl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]pyridazin-3-one is sourced from PubChem (CID 137464519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).