N-[2-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C21H20N4O4 — CID 135614917

About N-[2-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[2-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 135614917) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is N-[2-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• PubChem CID: 135614917
• Molecular Formula: C21H20N4O4
• Molecular Weight: 392.42 g/mol
• Exact Mass: 392.15
• IUPAC Name: N-[2-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• SMILES: Cc1[nH]c2ccccc2c1/C=N/NC(=O)CNC(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H20N4O4/c1-13-16(15-4-2-3-5-17(15)24-13)11-23-25-20(26)12-22-21(27)14-6-7-18-19(10-14)29-9-8-28-18/h2-7,10-11,24H,8-9,12H2,1H3,(H,22,27)(H,25,26)/b23-11+
• InChIKey: IRYRDTDNRWTHHN-FOKLQQMPSA-N
• XLogP: 2.13
• TPSA: 104.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.42
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The IUPAC name of N-[2-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 135614917) is N-[2-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

What is the SMILES notation for N-[2-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The canonical SMILES for N-[2-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1[nH]c2ccccc2c1/C=N/NC(=O)CNC(=O)c1ccc2c(c1)OCCO2.

What is the InChIKey of N-[2-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The InChIKey is IRYRDTDNRWTHHN-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-13-16(15-4-2-3-5-17(15)24-13)11-23-25-20(26)12-22-21(27)14-6-7-18-19(10-14)29-9-8-28-18/h2-7,10-11,24H,8-9,12H2,1H3,(H,22,27)(H,25,26)/b23-11+.

What are the key properties of N-[2-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

N-[2-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 392.42 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 135614917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).