2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]acetamide

C30H25N3O3 — CID 126367952

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]acetamide

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]acetamide (PubChem CID 126367952) has the molecular formula C30H25N3O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]acetamide
• PubChem CID: 126367952
• Molecular Formula: C30H25N3O3
• Molecular Weight: 475.55 g/mol
• Exact Mass: 475.19
• IUPAC Name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]acetamide
• SMILES: O=C(Cc1ccc2c(c1)OCCO2)N/N=C\c1cn(Cc2cccc3ccccc23)c2ccccc12
• InChI: InChI=1S/C30H25N3O3/c34-30(17-21-12-13-28-29(16-21)36-15-14-35-28)32-31-18-24-20-33(27-11-4-3-10-26(24)27)19-23-8-5-7-22-6-1-2-9-25(22)23/h1-13,16,18,20H,14-15,17,19H2,(H,32,34)/b31-18-
• InChIKey: KYGKXKNHUGSYLC-MNBJERMJSA-N
• XLogP: 5.31
• TPSA: 64.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.55
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
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 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]acetamide?

The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]acetamide (CID 126367952) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]acetamide.

What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]acetamide?

The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]acetamide is O=C(Cc1ccc2c(c1)OCCO2)N/N=C\c1cn(Cc2cccc3ccccc23)c2ccccc12.

What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]acetamide?

The InChIKey is KYGKXKNHUGSYLC-MNBJERMJSA-N. The full InChI is InChI=1S/C30H25N3O3/c34-30(17-21-12-13-28-29(16-21)36-15-14-35-28)32-31-18-24-20-33(27-11-4-3-10-26(24)27)19-23-8-5-7-22-6-1-2-9-25(22)23/h1-13,16,18,20H,14-15,17,19H2,(H,32,34)/b31-18-.

What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]acetamide?

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]acetamide has a molecular weight of 475.55 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 126367952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).