N-[(2Z,4E)-1-[(2-hydroxy-5-methyl-1H-indol-3-yl)diazenyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide

C27H22N4O3 — CID 135905087

About N-[(2Z,4E)-1-[(2-hydroxy-5-methyl-1H-indol-3-yl)diazenyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide

N-[(2Z,4E)-1-[(2-hydroxy-5-methyl-1H-indol-3-yl)diazenyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide (PubChem CID 135905087) has the molecular formula C27H22N4O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is N-[(2Z,4E)-1-[(2-hydroxy-5-methyl-1H-indol-3-yl)diazenyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2Z,4E)-1-[(2-hydroxy-5-methyl-1H-indol-3-yl)diazenyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
• PubChem CID: 135905087
• Molecular Formula: C27H22N4O3
• Molecular Weight: 450.50 g/mol
• Exact Mass: 450.17
• IUPAC Name: N-[(2Z,4E)-1-[(2-hydroxy-5-methyl-1H-indol-3-yl)diazenyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
• SMILES: Cc1ccc2[nH]c(O)c(/N=N/C(=O)/C(=C/C=C/c3ccccc3)NC(=O)c3ccccc3)c2c1
• InChI: InChI=1S/C27H22N4O3/c1-18-15-16-22-21(17-18)24(27(34)28-22)30-31-26(33)23(14-8-11-19-9-4-2-5-10-19)29-25(32)20-12-6-3-7-13-20/h2-17,28,34H,1H3,(H,29,32)/b11-8+,23-14-,31-30+
• InChIKey: PBIAEKMLZGGLDY-SDFSUXFOSA-N
• XLogP: 5.82
• TPSA: 106.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.50
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2Z,4E)-1-[(2-hydroxy-5-methyl-1H-indol-3-yl)diazenyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide?

The IUPAC name of N-[(2Z,4E)-1-[(2-hydroxy-5-methyl-1H-indol-3-yl)diazenyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide (CID 135905087) is N-[(2Z,4E)-1-[(2-hydroxy-5-methyl-1H-indol-3-yl)diazenyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide.

What is the SMILES notation for N-[(2Z,4E)-1-[(2-hydroxy-5-methyl-1H-indol-3-yl)diazenyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide?

The canonical SMILES for N-[(2Z,4E)-1-[(2-hydroxy-5-methyl-1H-indol-3-yl)diazenyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide is Cc1ccc2[nH]c(O)c(/N=N/C(=O)/C(=C/C=C/c3ccccc3)NC(=O)c3ccccc3)c2c1.

What is the InChIKey of N-[(2Z,4E)-1-[(2-hydroxy-5-methyl-1H-indol-3-yl)diazenyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide?

The InChIKey is PBIAEKMLZGGLDY-SDFSUXFOSA-N. The full InChI is InChI=1S/C27H22N4O3/c1-18-15-16-22-21(17-18)24(27(34)28-22)30-31-26(33)23(14-8-11-19-9-4-2-5-10-19)29-25(32)20-12-6-3-7-13-20/h2-17,28,34H,1H3,(H,29,32)/b11-8+,23-14-,31-30+.

What are the key properties of N-[(2Z,4E)-1-[(2-hydroxy-5-methyl-1H-indol-3-yl)diazenyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide?

N-[(2Z,4E)-1-[(2-hydroxy-5-methyl-1H-indol-3-yl)diazenyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide has a molecular weight of 450.50 g/mol, XLogP of 5.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2Z,4E)-1-[(2-hydroxy-5-methyl-1H-indol-3-yl)diazenyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide is sourced from PubChem (CID 135905087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).