N-[3-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C26H21BrN4O5 — CID 3369228

About N-[3-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[3-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 3369228) has the molecular formula C26H21BrN4O5 and a molecular weight of 549.38 g/mol. Its IUPAC name is N-[3-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 3369228
• Molecular Formula: C26H21BrN4O5
• Molecular Weight: 549.38 g/mol
• Exact Mass: 548.07
• IUPAC Name: N-[3-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(C=C(NC(=O)c2ccccc2)C(=O)/N=N/c2c(O)[nH]c3ccc(Br)cc23)cc1OC
• InChI: InChI=1S/C26H21BrN4O5/c1-35-21-11-8-15(13-22(21)36-2)12-20(29-24(32)16-6-4-3-5-7-16)25(33)31-30-23-18-14-17(27)9-10-19(18)28-26(23)34/h3-14,28,34H,1-2H3,(H,29,32)/b20-12?,31-30+
• InChIKey: XQGFOJHUXHEMHQ-YPTRZDGSSA-N
• XLogP: 5.73
• TPSA: 125.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.38
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[3-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 3369228) is N-[3-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[3-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[3-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(C=C(NC(=O)c2ccccc2)C(=O)/N=N/c2c(O)[nH]c3ccc(Br)cc23)cc1OC.

What is the InChIKey of N-[3-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is XQGFOJHUXHEMHQ-YPTRZDGSSA-N. The full InChI is InChI=1S/C26H21BrN4O5/c1-35-21-11-8-15(13-22(21)36-2)12-20(29-24(32)16-6-4-3-5-7-16)25(33)31-30-23-18-14-17(27)9-10-19(18)28-26(23)34/h3-14,28,34H,1-2H3,(H,29,32)/b20-12?,31-30+.

What are the key properties of N-[3-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[3-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 549.38 g/mol, XLogP of 5.73, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 3369228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).