2-[bis(prop-2-enyl)amino]-2-(1-methylindazol-5-yl)acetaldehyde;methanol

C₁₇H₂₃N₃O₂ — CID 155717780

About 2-[bis(prop-2-enyl)amino]-2-(1-methylindazol-5-yl)acetaldehyde;methanol

2-[bis(prop-2-enyl)amino]-2-(1-methylindazol-5-yl)acetaldehyde;methanol (PubChem CID 155717780) has the molecular formula C₁₇H₂₃N₃O₂ and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-[bis(prop-2-enyl)amino]-2-(1-methylindazol-5-yl)acetaldehyde;methanol.

Molecular Properties

• Compound Name: 2-[bis(prop-2-enyl)amino]-2-(1-methylindazol-5-yl)acetaldehyde;methanol
• PubChem CID: 155717780
• Molecular Formula: C₁₇H₂₃N₃O₂
• Molecular Weight: 301.39 g/mol
• Exact Mass: 301.18
• IUPAC Name: 2-[bis(prop-2-enyl)amino]-2-(1-methylindazol-5-yl)acetaldehyde;methanol
• SMILES: C=CCN(CC=C)C(C=O)c1ccc2c(cnn2C)c1.CO
• InChI: InChI=1S/C16H19N3O.CH4O/c1-4-8-19(9-5-2)16(12-20)13-6-7-15-14(10-13)11-17-18(15)3;1-2/h4-7,10-12,16H,1-2,8-9H2,3H3;2H,1H3
• InChIKey: PSFCUWQDQZUHRF-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 58.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	301.39
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[bis(prop-2-enyl)amino]-2-(1-methylindazol-5-yl)acetaldehyde;methanol?

The IUPAC name of 2-[bis(prop-2-enyl)amino]-2-(1-methylindazol-5-yl)acetaldehyde;methanol (CID 155717780) is 2-[bis(prop-2-enyl)amino]-2-(1-methylindazol-5-yl)acetaldehyde;methanol.

What is the SMILES notation for 2-[bis(prop-2-enyl)amino]-2-(1-methylindazol-5-yl)acetaldehyde;methanol?

The canonical SMILES for 2-[bis(prop-2-enyl)amino]-2-(1-methylindazol-5-yl)acetaldehyde;methanol is C=CCN(CC=C)C(C=O)c1ccc2c(cnn2C)c1.CO.

What is the InChIKey of 2-[bis(prop-2-enyl)amino]-2-(1-methylindazol-5-yl)acetaldehyde;methanol?

The InChIKey is PSFCUWQDQZUHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O.CH4O/c1-4-8-19(9-5-2)16(12-20)13-6-7-15-14(10-13)11-17-18(15)3;1-2/h4-7,10-12,16H,1-2,8-9H2,3H3;2H,1H3.

What are the key properties of 2-[bis(prop-2-enyl)amino]-2-(1-methylindazol-5-yl)acetaldehyde;methanol?

2-[bis(prop-2-enyl)amino]-2-(1-methylindazol-5-yl)acetaldehyde;methanol has a molecular weight of 301.39 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis(prop-2-enyl)amino]-2-(1-methylindazol-5-yl)acetaldehyde;methanol is sourced from PubChem (CID 155717780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155717780 — identifiers, structure, computed properties (public domain)

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