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

C27H22N4O3 — CID 126365283

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

N-[(Z)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 126365283) has the molecular formula C27H22N4O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is N-[(Z)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

• Compound Name: N-[(Z)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
• PubChem CID: 126365283
• Molecular Formula: C27H22N4O3
• Molecular Weight: 450.50 g/mol
• Exact Mass: 450.17
• IUPAC Name: N-[(Z)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
• SMILES: N#Cc1ccccc1Cn1cc(/C=N\NC(=O)Cc2ccc3c(c2)OCCO3)c2ccccc21
• InChI: InChI=1S/C27H22N4O3/c28-15-20-5-1-2-6-21(20)17-31-18-22(23-7-3-4-8-24(23)31)16-29-30-27(32)14-19-9-10-25-26(13-19)34-12-11-33-25/h1-10,13,16,18H,11-12,14,17H2,(H,30,32)/b29-16-
• InChIKey: DLNZKDSKFXKQGK-MWLSYYOVSA-N
• XLogP: 4.03
• TPSA: 88.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.50
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(Z)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?

The IUPAC name of N-[(Z)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 126365283) is N-[(Z)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

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

The canonical SMILES for N-[(Z)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is N#Cc1ccccc1Cn1cc(/C=N\NC(=O)Cc2ccc3c(c2)OCCO3)c2ccccc21.

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

The InChIKey is DLNZKDSKFXKQGK-MWLSYYOVSA-N. The full InChI is InChI=1S/C27H22N4O3/c28-15-20-5-1-2-6-21(20)17-31-18-22(23-7-3-4-8-24(23)31)16-29-30-27(32)14-19-9-10-25-26(13-19)34-12-11-33-25/h1-10,13,16,18H,11-12,14,17H2,(H,30,32)/b29-16-.

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

N-[(Z)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 450.50 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 126365283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).