2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-(3-ethoxypropyl)indazole-5-carboxamide

C22H25N3O4 — CID 51352388

IUPAC2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-(3-ethoxypropyl)indazole-5-carboxamide
SMILESCCOCCCNC(=O)c1ccc2nn(CC3COc4ccccc4O3)cc2c1
InChIInChI=1S/C22H25N3O4/c1-2-27-11-5-10-23-22(26)16-8-9-19-17(12-16)13-25(24-19)14-18-15-28-20-6-3-4-7-21(20)29-18/h3-4,6-9,12-13,18H,2,5,10-11,14-15H2,1H3,(H,23,26)
InChIKeyCJARQBOEMNZPCO-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.03
Rot. Bonds8

About 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-(3-ethoxypropyl)indazole-5-carboxamide

2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-(3-ethoxypropyl)indazole-5-carboxamide (PubChem CID 51352388) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-(3-ethoxypropyl)indazole-5-carboxamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-(3-ethoxypropyl)indazole-5-carboxamide
PubChem CID51352388
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-(3-ethoxypropyl)indazole-5-carboxamide
SMILESCCOCCCNC(=O)c1ccc2nn(CC3COc4ccccc4O3)cc2c1
InChIInChI=1S/C22H25N3O4/c1-2-27-11-5-10-23-22(26)16-8-9-19-17(12-16)13-25(24-19)14-18-15-28-20-6-3-4-7-21(20)29-18/h3-4,6-9,12-13,18H,2,5,10-11,14-15H2,1H3,(H,23,26)
InChIKeyCJARQBOEMNZPCO-UHFFFAOYSA-N
XLogP3.03
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-(3-ethoxypropyl)indazole-5-carboxamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-(3-ethoxypropyl)indazole-5-carboxamide (CID 51352388) is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-(3-ethoxypropyl)indazole-5-carboxamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-(3-ethoxypropyl)indazole-5-carboxamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-(3-ethoxypropyl)indazole-5-carboxamide is CCOCCCNC(=O)c1ccc2nn(CC3COc4ccccc4O3)cc2c1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-(3-ethoxypropyl)indazole-5-carboxamide?
The InChIKey is CJARQBOEMNZPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-2-27-11-5-10-23-22(26)16-8-9-19-17(12-16)13-25(24-19)14-18-15-28-20-6-3-4-7-21(20)29-18/h3-4,6-9,12-13,18H,2,5,10-11,14-15H2,1H3,(H,23,26).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-(3-ethoxypropyl)indazole-5-carboxamide?
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-(3-ethoxypropyl)indazole-5-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-(3-ethoxypropyl)indazole-5-carboxamide is sourced from PubChem (CID 51352388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).