N-[(E)-1-(2-bromo-4,5-dimethoxyphenyl)-3-(1H-indol-6-ylamino)-3-oxoprop-1-en-2-yl]benzamide

C26H22BrN3O4 — CID 19058827

About N-[(E)-1-(2-bromo-4,5-dimethoxyphenyl)-3-(1H-indol-6-ylamino)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(2-bromo-4,5-dimethoxyphenyl)-3-(1H-indol-6-ylamino)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19058827) has the molecular formula C26H22BrN3O4 and a molecular weight of 520.38 g/mol. Its IUPAC name is N-[(E)-1-(2-bromo-4,5-dimethoxyphenyl)-3-(1H-indol-6-ylamino)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2-bromo-4,5-dimethoxyphenyl)-3-(1H-indol-6-ylamino)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19058827
• Molecular Formula: C26H22BrN3O4
• Molecular Weight: 520.38 g/mol
• Exact Mass: 519.08
• IUPAC Name: N-[(E)-1-(2-bromo-4,5-dimethoxyphenyl)-3-(1H-indol-6-ylamino)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1cc(Br)c(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2ccc3cc[nH]c3c2)cc1OC
• InChI: InChI=1S/C26H22BrN3O4/c1-33-23-13-18(20(27)15-24(23)34-2)12-22(30-25(31)17-6-4-3-5-7-17)26(32)29-19-9-8-16-10-11-28-21(16)14-19/h3-15,28H,1-2H3,(H,29,32)(H,30,31)/b22-12+
• InChIKey: GBUCIKILGYKINQ-WSDLNYQXSA-N
• XLogP: 5.36
• TPSA: 92.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.38
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(2-bromo-4,5-dimethoxyphenyl)-3-(1H-indol-6-ylamino)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2-bromo-4,5-dimethoxyphenyl)-3-(1H-indol-6-ylamino)-3-oxoprop-1-en-2-yl]benzamide (CID 19058827) is N-[(E)-1-(2-bromo-4,5-dimethoxyphenyl)-3-(1H-indol-6-ylamino)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(2-bromo-4,5-dimethoxyphenyl)-3-(1H-indol-6-ylamino)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(2-bromo-4,5-dimethoxyphenyl)-3-(1H-indol-6-ylamino)-3-oxoprop-1-en-2-yl]benzamide is COc1cc(Br)c(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2ccc3cc[nH]c3c2)cc1OC.

What is the InChIKey of N-[(E)-1-(2-bromo-4,5-dimethoxyphenyl)-3-(1H-indol-6-ylamino)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is GBUCIKILGYKINQ-WSDLNYQXSA-N. The full InChI is InChI=1S/C26H22BrN3O4/c1-33-23-13-18(20(27)15-24(23)34-2)12-22(30-25(31)17-6-4-3-5-7-17)26(32)29-19-9-8-16-10-11-28-21(16)14-19/h3-15,28H,1-2H3,(H,29,32)(H,30,31)/b22-12+.

What are the key properties of N-[(E)-1-(2-bromo-4,5-dimethoxyphenyl)-3-(1H-indol-6-ylamino)-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-1-(2-bromo-4,5-dimethoxyphenyl)-3-(1H-indol-6-ylamino)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 520.38 g/mol, XLogP of 5.36, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2-bromo-4,5-dimethoxyphenyl)-3-(1H-indol-6-ylamino)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19058827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).