[2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 3-(1H-indazole-3-carbonylamino)propanoate

C22H21N5O7 — CID 56512494

About [2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 3-(1H-indazole-3-carbonylamino)propanoate

[2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 3-(1H-indazole-3-carbonylamino)propanoate (PubChem CID 56512494) has the molecular formula C22H21N5O7 and a molecular weight of 467.44 g/mol. Its IUPAC name is [2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 3-(1H-indazole-3-carbonylamino)propanoate.

Molecular Properties

• Compound Name: [2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 3-(1H-indazole-3-carbonylamino)propanoate
• PubChem CID: 56512494
• Molecular Formula: C22H21N5O7
• Molecular Weight: 467.44 g/mol
• Exact Mass: 467.14
• IUPAC Name: [2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 3-(1H-indazole-3-carbonylamino)propanoate
• SMILES: O=C(COC(=O)CCNC(=O)c1n[nH]c2ccccc12)NNC(=O)C1COc2ccccc2O1
• InChI: InChI=1S/C22H21N5O7/c28-18(25-27-21(30)17-11-32-15-7-3-4-8-16(15)34-17)12-33-19(29)9-10-23-22(31)20-13-5-1-2-6-14(13)24-26-20/h1-8,17H,9-12H2,(H,23,31)(H,24,26)(H,25,28)(H,27,30)
• InChIKey: XRNVGJZBWUXNIS-UHFFFAOYSA-N
• XLogP: 0.21
• TPSA: 160.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.44
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 3-(1H-indazole-3-carbonylamino)propanoate?

The IUPAC name of [2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 3-(1H-indazole-3-carbonylamino)propanoate (CID 56512494) is [2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 3-(1H-indazole-3-carbonylamino)propanoate.

What is the SMILES notation for [2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 3-(1H-indazole-3-carbonylamino)propanoate?

The canonical SMILES for [2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 3-(1H-indazole-3-carbonylamino)propanoate is O=C(COC(=O)CCNC(=O)c1n[nH]c2ccccc12)NNC(=O)C1COc2ccccc2O1.

What is the InChIKey of [2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 3-(1H-indazole-3-carbonylamino)propanoate?

The InChIKey is XRNVGJZBWUXNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O7/c28-18(25-27-21(30)17-11-32-15-7-3-4-8-16(15)34-17)12-33-19(29)9-10-23-22(31)20-13-5-1-2-6-14(13)24-26-20/h1-8,17H,9-12H2,(H,23,31)(H,24,26)(H,25,28)(H,27,30).

What are the key properties of [2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 3-(1H-indazole-3-carbonylamino)propanoate?

[2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 3-(1H-indazole-3-carbonylamino)propanoate has a molecular weight of 467.44 g/mol, XLogP of 0.21, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 3-(1H-indazole-3-carbonylamino)propanoate is sourced from PubChem (CID 56512494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).