N-[(E)-[3-methyl-2-(2-methyl-2,3-dihydroindole-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide

C27H26N4O5 — CID 19158958

About N-[(E)-[3-methyl-2-(2-methyl-2,3-dihydroindole-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide

N-[(E)-[3-methyl-2-(2-methyl-2,3-dihydroindole-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide (PubChem CID 19158958) has the molecular formula C27H26N4O5 and a molecular weight of 486.53 g/mol. Its IUPAC name is N-[(E)-[3-methyl-2-(2-methyl-2,3-dihydroindole-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: N-[(E)-[3-methyl-2-(2-methyl-2,3-dihydroindole-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide
• PubChem CID: 19158958
• Molecular Formula: C27H26N4O5
• Molecular Weight: 486.53 g/mol
• Exact Mass: 486.19
• IUPAC Name: N-[(E)-[3-methyl-2-(2-methyl-2,3-dihydroindole-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide
• SMILES: Cc1c(C(=O)N2c3ccccc3CC2C)oc2c1/C(=N/NC(=O)Cc1ccc([N+](=O)[O-])cc1)CCC2
• InChI: InChI=1S/C27H26N4O5/c1-16-14-19-6-3-4-8-22(19)30(16)27(33)26-17(2)25-21(7-5-9-23(25)36-26)28-29-24(32)15-18-10-12-20(13-11-18)31(34)35/h3-4,6,8,10-13,16H,5,7,9,14-15H2,1-2H3,(H,29,32)/b28-21+
• InChIKey: AEBFSJSZJBRAFD-SGWCAAJKSA-N
• XLogP: 4.49
• TPSA: 118.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.53
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-methyl-2-(2-methyl-2,3-dihydroindole-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide?

The IUPAC name of N-[(E)-[3-methyl-2-(2-methyl-2,3-dihydroindole-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide (CID 19158958) is N-[(E)-[3-methyl-2-(2-methyl-2,3-dihydroindole-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide.

What is the SMILES notation for N-[(E)-[3-methyl-2-(2-methyl-2,3-dihydroindole-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide?

The canonical SMILES for N-[(E)-[3-methyl-2-(2-methyl-2,3-dihydroindole-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide is Cc1c(C(=O)N2c3ccccc3CC2C)oc2c1/C(=N/NC(=O)Cc1ccc([N+](=O)[O-])cc1)CCC2.

What is the InChIKey of N-[(E)-[3-methyl-2-(2-methyl-2,3-dihydroindole-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide?

The InChIKey is AEBFSJSZJBRAFD-SGWCAAJKSA-N. The full InChI is InChI=1S/C27H26N4O5/c1-16-14-19-6-3-4-8-22(19)30(16)27(33)26-17(2)25-21(7-5-9-23(25)36-26)28-29-24(32)15-18-10-12-20(13-11-18)31(34)35/h3-4,6,8,10-13,16H,5,7,9,14-15H2,1-2H3,(H,29,32)/b28-21+.

What are the key properties of N-[(E)-[3-methyl-2-(2-methyl-2,3-dihydroindole-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide?

N-[(E)-[3-methyl-2-(2-methyl-2,3-dihydroindole-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide has a molecular weight of 486.53 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-methyl-2-(2-methyl-2,3-dihydroindole-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 19158958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).