N-[(E)-3-[(2-hydroxy-1,7-dimethyl-5-nitroindol-3-yl)diazenyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

C26H20N6O7 — CID 135506067

About N-[(E)-3-[(2-hydroxy-1,7-dimethyl-5-nitroindol-3-yl)diazenyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[(2-hydroxy-1,7-dimethyl-5-nitroindol-3-yl)diazenyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 135506067) has the molecular formula C26H20N6O7 and a molecular weight of 528.48 g/mol. Its IUPAC name is N-[(E)-3-[(2-hydroxy-1,7-dimethyl-5-nitroindol-3-yl)diazenyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[(2-hydroxy-1,7-dimethyl-5-nitroindol-3-yl)diazenyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 135506067
• Molecular Formula: C26H20N6O7
• Molecular Weight: 528.48 g/mol
• Exact Mass: 528.14
• IUPAC Name: N-[(E)-3-[(2-hydroxy-1,7-dimethyl-5-nitroindol-3-yl)diazenyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1cc([N+](=O)[O-])cc2c(/N=N/C(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)NC(=O)c3ccccc3)c(O)n(C)c12
• InChI: InChI=1S/C26H20N6O7/c1-15-12-19(32(38)39)14-20-22(26(35)30(2)23(15)20)28-29-25(34)21(27-24(33)17-6-4-3-5-7-17)13-16-8-10-18(11-9-16)31(36)37/h3-14,35H,1-2H3,(H,27,33)/b21-13+,29-28+
• InChIKey: YFBUPIXOIUOPML-JNJQKALHSA-N
• XLogP: 5.09
• TPSA: 182.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.48
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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': '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-[(2-hydroxy-1,7-dimethyl-5-nitroindol-3-yl)diazenyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[(2-hydroxy-1,7-dimethyl-5-nitroindol-3-yl)diazenyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 135506067) is N-[(E)-3-[(2-hydroxy-1,7-dimethyl-5-nitroindol-3-yl)diazenyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[(2-hydroxy-1,7-dimethyl-5-nitroindol-3-yl)diazenyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[(2-hydroxy-1,7-dimethyl-5-nitroindol-3-yl)diazenyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is Cc1cc([N+](=O)[O-])cc2c(/N=N/C(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)NC(=O)c3ccccc3)c(O)n(C)c12.

What is the InChIKey of N-[(E)-3-[(2-hydroxy-1,7-dimethyl-5-nitroindol-3-yl)diazenyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is YFBUPIXOIUOPML-JNJQKALHSA-N. The full InChI is InChI=1S/C26H20N6O7/c1-15-12-19(32(38)39)14-20-22(26(35)30(2)23(15)20)28-29-25(34)21(27-24(33)17-6-4-3-5-7-17)13-16-8-10-18(11-9-16)31(36)37/h3-14,35H,1-2H3,(H,27,33)/b21-13+,29-28+.

What are the key properties of N-[(E)-3-[(2-hydroxy-1,7-dimethyl-5-nitroindol-3-yl)diazenyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[(2-hydroxy-1,7-dimethyl-5-nitroindol-3-yl)diazenyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 528.48 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[(2-hydroxy-1,7-dimethyl-5-nitroindol-3-yl)diazenyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 135506067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).