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

C26H20BrN5O5 — CID 135506019

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

N-[(E)-3-[(5-bromo-2-hydroxy-1,7-dimethylindol-3-yl)diazenyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 135506019) has the molecular formula C26H20BrN5O5 and a molecular weight of 562.38 g/mol. Its IUPAC name is N-[(E)-3-[(5-bromo-2-hydroxy-1,7-dimethylindol-3-yl)diazenyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[(5-bromo-2-hydroxy-1,7-dimethylindol-3-yl)diazenyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 135506019
• Molecular Formula: C26H20BrN5O5
• Molecular Weight: 562.38 g/mol
• Exact Mass: 561.06
• IUPAC Name: N-[(E)-3-[(5-bromo-2-hydroxy-1,7-dimethylindol-3-yl)diazenyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1cc(Br)cc2c(/N=N/C(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)NC(=O)c3ccccc3)c(O)n(C)c12
• InChI: InChI=1S/C26H20BrN5O5/c1-15-12-18(27)14-20-22(26(35)31(2)23(15)20)29-30-25(34)21(28-24(33)17-6-4-3-5-7-17)13-16-8-10-19(11-9-16)32(36)37/h3-14,35H,1-2H3,(H,28,33)/b21-13+,30-29+
• InChIKey: YCYGZTURVHWQFT-BBZSWCECSA-N
• XLogP: 5.94
• TPSA: 139.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.38
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(5-bromo-2-hydroxy-1,7-dimethylindol-3-yl)diazenyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[(5-bromo-2-hydroxy-1,7-dimethylindol-3-yl)diazenyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 135506019) is N-[(E)-3-[(5-bromo-2-hydroxy-1,7-dimethylindol-3-yl)diazenyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-3-[(5-bromo-2-hydroxy-1,7-dimethylindol-3-yl)diazenyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is Cc1cc(Br)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-[(5-bromo-2-hydroxy-1,7-dimethylindol-3-yl)diazenyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is YCYGZTURVHWQFT-BBZSWCECSA-N. The full InChI is InChI=1S/C26H20BrN5O5/c1-15-12-18(27)14-20-22(26(35)31(2)23(15)20)29-30-25(34)21(28-24(33)17-6-4-3-5-7-17)13-16-8-10-19(11-9-16)32(36)37/h3-14,35H,1-2H3,(H,28,33)/b21-13+,30-29+.

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

N-[(E)-3-[(5-bromo-2-hydroxy-1,7-dimethylindol-3-yl)diazenyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 562.38 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[(5-bromo-2-hydroxy-1,7-dimethylindol-3-yl)diazenyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 135506019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).