N-[2-(4-hydroxyphenyl)ethyl]-2-[1-[6-(quinolin-6-ylamino)pyridazin-3-yl]indol-3-yl]acetamide

C31H26N6O2 — CID 117088753

About N-[2-(4-hydroxyphenyl)ethyl]-2-[1-[6-(quinolin-6-ylamino)pyridazin-3-yl]indol-3-yl]acetamide

N-[2-(4-hydroxyphenyl)ethyl]-2-[1-[6-(quinolin-6-ylamino)pyridazin-3-yl]indol-3-yl]acetamide (PubChem CID 117088753) has the molecular formula C31H26N6O2 and a molecular weight of 514.59 g/mol. Its IUPAC name is N-[2-(4-hydroxyphenyl)ethyl]-2-[1-[6-(quinolin-6-ylamino)pyridazin-3-yl]indol-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(4-hydroxyphenyl)ethyl]-2-[1-[6-(quinolin-6-ylamino)pyridazin-3-yl]indol-3-yl]acetamide
• PubChem CID: 117088753
• Molecular Formula: C31H26N6O2
• Molecular Weight: 514.59 g/mol
• Exact Mass: 514.21
• IUPAC Name: N-[2-(4-hydroxyphenyl)ethyl]-2-[1-[6-(quinolin-6-ylamino)pyridazin-3-yl]indol-3-yl]acetamide
• SMILES: O=C(Cc1cn(-c2ccc(Nc3ccc4ncccc4c3)nn2)c2ccccc12)NCCc1ccc(O)cc1
• InChI: InChI=1S/C31H26N6O2/c38-25-10-7-21(8-11-25)15-17-33-31(39)19-23-20-37(28-6-2-1-5-26(23)28)30-14-13-29(35-36-30)34-24-9-12-27-22(18-24)4-3-16-32-27/h1-14,16,18,20,38H,15,17,19H2,(H,33,39)(H,34,35)
• InChIKey: GGFBXGVTDYHPHW-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 104.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-hydroxyphenyl)ethyl]-2-[1-[6-(quinolin-6-ylamino)pyridazin-3-yl]indol-3-yl]acetamide?

The IUPAC name of N-[2-(4-hydroxyphenyl)ethyl]-2-[1-[6-(quinolin-6-ylamino)pyridazin-3-yl]indol-3-yl]acetamide (CID 117088753) is N-[2-(4-hydroxyphenyl)ethyl]-2-[1-[6-(quinolin-6-ylamino)pyridazin-3-yl]indol-3-yl]acetamide.

What is the SMILES notation for N-[2-(4-hydroxyphenyl)ethyl]-2-[1-[6-(quinolin-6-ylamino)pyridazin-3-yl]indol-3-yl]acetamide?

The canonical SMILES for N-[2-(4-hydroxyphenyl)ethyl]-2-[1-[6-(quinolin-6-ylamino)pyridazin-3-yl]indol-3-yl]acetamide is O=C(Cc1cn(-c2ccc(Nc3ccc4ncccc4c3)nn2)c2ccccc12)NCCc1ccc(O)cc1.

What is the InChIKey of N-[2-(4-hydroxyphenyl)ethyl]-2-[1-[6-(quinolin-6-ylamino)pyridazin-3-yl]indol-3-yl]acetamide?

The InChIKey is GGFBXGVTDYHPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N6O2/c38-25-10-7-21(8-11-25)15-17-33-31(39)19-23-20-37(28-6-2-1-5-26(23)28)30-14-13-29(35-36-30)34-24-9-12-27-22(18-24)4-3-16-32-27/h1-14,16,18,20,38H,15,17,19H2,(H,33,39)(H,34,35).

What are the key properties of N-[2-(4-hydroxyphenyl)ethyl]-2-[1-[6-(quinolin-6-ylamino)pyridazin-3-yl]indol-3-yl]acetamide?

N-[2-(4-hydroxyphenyl)ethyl]-2-[1-[6-(quinolin-6-ylamino)pyridazin-3-yl]indol-3-yl]acetamide has a molecular weight of 514.59 g/mol, XLogP of 5.32, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-hydroxyphenyl)ethyl]-2-[1-[6-(quinolin-6-ylamino)pyridazin-3-yl]indol-3-yl]acetamide is sourced from PubChem (CID 117088753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).