N-[2-[di(propan-2-yl)amino]ethyl]-2-[1-[6-(3,4,5-trimethoxyanilino)pyridazin-3-yl]indol-3-yl]acetamide

C31H40N6O4 — CID 117086666

About N-[2-[di(propan-2-yl)amino]ethyl]-2-[1-[6-(3,4,5-trimethoxyanilino)pyridazin-3-yl]indol-3-yl]acetamide

N-[2-[di(propan-2-yl)amino]ethyl]-2-[1-[6-(3,4,5-trimethoxyanilino)pyridazin-3-yl]indol-3-yl]acetamide (PubChem CID 117086666) has the molecular formula C31H40N6O4 and a molecular weight of 560.70 g/mol. Its IUPAC name is N-[2-[di(propan-2-yl)amino]ethyl]-2-[1-[6-(3,4,5-trimethoxyanilino)pyridazin-3-yl]indol-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[di(propan-2-yl)amino]ethyl]-2-[1-[6-(3,4,5-trimethoxyanilino)pyridazin-3-yl]indol-3-yl]acetamide
• PubChem CID: 117086666
• Molecular Formula: C31H40N6O4
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.31
• IUPAC Name: N-[2-[di(propan-2-yl)amino]ethyl]-2-[1-[6-(3,4,5-trimethoxyanilino)pyridazin-3-yl]indol-3-yl]acetamide
• SMILES: COc1cc(Nc2ccc(-n3cc(CC(=O)NCCN(C(C)C)C(C)C)c4ccccc43)nn2)cc(OC)c1OC
• InChI: InChI=1S/C31H40N6O4/c1-20(2)36(21(3)4)15-14-32-30(38)16-22-19-37(25-11-9-8-10-24(22)25)29-13-12-28(34-35-29)33-23-17-26(39-5)31(41-7)27(18-23)40-6/h8-13,17-21H,14-16H2,1-7H3,(H,32,38)(H,33,34)
• InChIKey: KYKLOSDJYYYMPV-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 102.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[di(propan-2-yl)amino]ethyl]-2-[1-[6-(3,4,5-trimethoxyanilino)pyridazin-3-yl]indol-3-yl]acetamide?

The IUPAC name of N-[2-[di(propan-2-yl)amino]ethyl]-2-[1-[6-(3,4,5-trimethoxyanilino)pyridazin-3-yl]indol-3-yl]acetamide (CID 117086666) is N-[2-[di(propan-2-yl)amino]ethyl]-2-[1-[6-(3,4,5-trimethoxyanilino)pyridazin-3-yl]indol-3-yl]acetamide.

What is the SMILES notation for N-[2-[di(propan-2-yl)amino]ethyl]-2-[1-[6-(3,4,5-trimethoxyanilino)pyridazin-3-yl]indol-3-yl]acetamide?

The canonical SMILES for N-[2-[di(propan-2-yl)amino]ethyl]-2-[1-[6-(3,4,5-trimethoxyanilino)pyridazin-3-yl]indol-3-yl]acetamide is COc1cc(Nc2ccc(-n3cc(CC(=O)NCCN(C(C)C)C(C)C)c4ccccc43)nn2)cc(OC)c1OC.

What is the InChIKey of N-[2-[di(propan-2-yl)amino]ethyl]-2-[1-[6-(3,4,5-trimethoxyanilino)pyridazin-3-yl]indol-3-yl]acetamide?

The InChIKey is KYKLOSDJYYYMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O4/c1-20(2)36(21(3)4)15-14-32-30(38)16-22-19-37(25-11-9-8-10-24(22)25)29-13-12-28(34-35-29)33-23-17-26(39-5)31(41-7)27(18-23)40-6/h8-13,17-21H,14-16H2,1-7H3,(H,32,38)(H,33,34).

What are the key properties of N-[2-[di(propan-2-yl)amino]ethyl]-2-[1-[6-(3,4,5-trimethoxyanilino)pyridazin-3-yl]indol-3-yl]acetamide?

N-[2-[di(propan-2-yl)amino]ethyl]-2-[1-[6-(3,4,5-trimethoxyanilino)pyridazin-3-yl]indol-3-yl]acetamide has a molecular weight of 560.70 g/mol, XLogP of 4.97, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[di(propan-2-yl)amino]ethyl]-2-[1-[6-(3,4,5-trimethoxyanilino)pyridazin-3-yl]indol-3-yl]acetamide is sourced from PubChem (CID 117086666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).