ethane;5-[6-(3-hydroxy-2-methylazetidine-1-carbonyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-2-methylindole-1-carbaldehyde;N-methylcyclopropanamine

C29H37N5O4 — CID 178114948

About ethane;5-[6-(3-hydroxy-2-methylazetidine-1-carbonyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-2-methylindole-1-carbaldehyde;N-methylcyclopropanamine

ethane;5-[6-(3-hydroxy-2-methylazetidine-1-carbonyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-2-methylindole-1-carbaldehyde;N-methylcyclopropanamine (PubChem CID 178114948) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is ethane;5-[6-(3-hydroxy-2-methylazetidine-1-carbonyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-2-methylindole-1-carbaldehyde;N-methylcyclopropanamine.

Molecular Properties

• Compound Name: ethane;5-[6-(3-hydroxy-2-methylazetidine-1-carbonyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-2-methylindole-1-carbaldehyde;N-methylcyclopropanamine
• PubChem CID: 178114948
• Molecular Formula: C29H37N5O4
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.28
• IUPAC Name: ethane;5-[6-(3-hydroxy-2-methylazetidine-1-carbonyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-2-methylindole-1-carbaldehyde;N-methylcyclopropanamine
• SMILES: CC.CNC1CC1.Cc1c(C(=O)N2CC(O)C2C)cn2nccc(Oc3ccc4c(c3)cc(C)n4C=O)c12
• InChI: InChI=1S/C23H22N4O4.C4H9N.C2H6/c1-13-8-16-9-17(4-5-19(16)26(13)12-28)31-21-6-7-24-27-10-18(14(2)22(21)27)23(30)25-11-20(29)15(25)3;1-5-4-2-3-4;1-2/h4-10,12,15,20,29H,11H2,1-3H3;4-5H,2-3H2,1H3;1-2H3
• InChIKey: HDDSDSGCBWOCFS-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 101.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;5-[6-(3-hydroxy-2-methylazetidine-1-carbonyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-2-methylindole-1-carbaldehyde;N-methylcyclopropanamine?

The IUPAC name of ethane;5-[6-(3-hydroxy-2-methylazetidine-1-carbonyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-2-methylindole-1-carbaldehyde;N-methylcyclopropanamine (CID 178114948) is ethane;5-[6-(3-hydroxy-2-methylazetidine-1-carbonyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-2-methylindole-1-carbaldehyde;N-methylcyclopropanamine.

What is the SMILES notation for ethane;5-[6-(3-hydroxy-2-methylazetidine-1-carbonyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-2-methylindole-1-carbaldehyde;N-methylcyclopropanamine?

The canonical SMILES for ethane;5-[6-(3-hydroxy-2-methylazetidine-1-carbonyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-2-methylindole-1-carbaldehyde;N-methylcyclopropanamine is CC.CNC1CC1.Cc1c(C(=O)N2CC(O)C2C)cn2nccc(Oc3ccc4c(c3)cc(C)n4C=O)c12.

What is the InChIKey of ethane;5-[6-(3-hydroxy-2-methylazetidine-1-carbonyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-2-methylindole-1-carbaldehyde;N-methylcyclopropanamine?

The InChIKey is HDDSDSGCBWOCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4.C4H9N.C2H6/c1-13-8-16-9-17(4-5-19(16)26(13)12-28)31-21-6-7-24-27-10-18(14(2)22(21)27)23(30)25-11-20(29)15(25)3;1-5-4-2-3-4;1-2/h4-10,12,15,20,29H,11H2,1-3H3;4-5H,2-3H2,1H3;1-2H3.

What are the key properties of ethane;5-[6-(3-hydroxy-2-methylazetidine-1-carbonyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-2-methylindole-1-carbaldehyde;N-methylcyclopropanamine?

ethane;5-[6-(3-hydroxy-2-methylazetidine-1-carbonyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-2-methylindole-1-carbaldehyde;N-methylcyclopropanamine has a molecular weight of 519.65 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;5-[6-(3-hydroxy-2-methylazetidine-1-carbonyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-2-methylindole-1-carbaldehyde;N-methylcyclopropanamine is sourced from PubChem (CID 178114948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).