2-[1-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyridazin-3-yl]indol-3-yl]-N-(3,4,5-trimethoxyphenyl)acetamide

C28H31N5O5 — CID 117085551

About 2-[1-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyridazin-3-yl]indol-3-yl]-N-(3,4,5-trimethoxyphenyl)acetamide

2-[1-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyridazin-3-yl]indol-3-yl]-N-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 117085551) has the molecular formula C28H31N5O5 and a molecular weight of 517.59 g/mol. Its IUPAC name is 2-[1-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyridazin-3-yl]indol-3-yl]-N-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[1-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyridazin-3-yl]indol-3-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
• PubChem CID: 117085551
• Molecular Formula: C28H31N5O5
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.23
• IUPAC Name: 2-[1-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyridazin-3-yl]indol-3-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
• SMILES: COc1cc(NC(=O)Cc2cn(-c3ccc(N4CCCC4CO)nn3)c3ccccc23)cc(OC)c1OC
• InChI: InChI=1S/C28H31N5O5/c1-36-23-14-19(15-24(37-2)28(23)38-3)29-27(35)13-18-16-33(22-9-5-4-8-21(18)22)26-11-10-25(30-31-26)32-12-6-7-20(32)17-34/h4-5,8-11,14-16,20,34H,6-7,12-13,17H2,1-3H3,(H,29,35)
• InChIKey: OACMECDHULGGGW-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 110.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyridazin-3-yl]indol-3-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?

The IUPAC name of 2-[1-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyridazin-3-yl]indol-3-yl]-N-(3,4,5-trimethoxyphenyl)acetamide (CID 117085551) is 2-[1-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyridazin-3-yl]indol-3-yl]-N-(3,4,5-trimethoxyphenyl)acetamide.

What is the SMILES notation for 2-[1-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyridazin-3-yl]indol-3-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?

The canonical SMILES for 2-[1-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyridazin-3-yl]indol-3-yl]-N-(3,4,5-trimethoxyphenyl)acetamide is COc1cc(NC(=O)Cc2cn(-c3ccc(N4CCCC4CO)nn3)c3ccccc23)cc(OC)c1OC.

What is the InChIKey of 2-[1-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyridazin-3-yl]indol-3-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?

The InChIKey is OACMECDHULGGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O5/c1-36-23-14-19(15-24(37-2)28(23)38-3)29-27(35)13-18-16-33(22-9-5-4-8-21(18)22)26-11-10-25(30-31-26)32-12-6-7-20(32)17-34/h4-5,8-11,14-16,20,34H,6-7,12-13,17H2,1-3H3,(H,29,35).

What are the key properties of 2-[1-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyridazin-3-yl]indol-3-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?

2-[1-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyridazin-3-yl]indol-3-yl]-N-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 517.59 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyridazin-3-yl]indol-3-yl]-N-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 117085551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).