1-[6-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one

C23H18N4O2 — CID 177023550

About 1-[6-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one

1-[6-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one (PubChem CID 177023550) has the molecular formula C23H18N4O2 and a molecular weight of 382.42 g/mol. Its IUPAC name is 1-[6-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[6-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one
• PubChem CID: 177023550
• Molecular Formula: C23H18N4O2
• Molecular Weight: 382.42 g/mol
• Exact Mass: 382.14
• IUPAC Name: 1-[6-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCc2ccc(-c3cc4cc(-c5ccccc5O)nnc4[nH]3)cc21
• InChI: InChI=1S/C23H18N4O2/c1-2-22(29)27-10-9-14-7-8-15(13-20(14)27)18-11-16-12-19(25-26-23(16)24-18)17-5-3-4-6-21(17)28/h2-8,11-13,28H,1,9-10H2,(H,24,26)
• InChIKey: FKZFJDQNBKCFPT-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.42
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[6-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one (CID 177023550) is 1-[6-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[6-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[6-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one is C=CC(=O)N1CCc2ccc(-c3cc4cc(-c5ccccc5O)nnc4[nH]3)cc21.

What is the InChIKey of 1-[6-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one?

The InChIKey is FKZFJDQNBKCFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2/c1-2-22(29)27-10-9-14-7-8-15(13-20(14)27)18-11-16-12-19(25-26-23(16)24-18)17-5-3-4-6-21(17)28/h2-8,11-13,28H,1,9-10H2,(H,24,26).

What are the key properties of 1-[6-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one?

1-[6-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one has a molecular weight of 382.42 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one is sourced from PubChem (CID 177023550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).