N-[5-bromo-1-[(dimethylamino)methyl]-2-hydroxyindol-3-yl]imino-2-[1-(4-bromophenyl)ethylideneamino]oxyacetamide

C21H21Br2N5O3 — CID 3617745

About N-[5-bromo-1-[(dimethylamino)methyl]-2-hydroxyindol-3-yl]imino-2-[1-(4-bromophenyl)ethylideneamino]oxyacetamide

N-[5-bromo-1-[(dimethylamino)methyl]-2-hydroxyindol-3-yl]imino-2-[1-(4-bromophenyl)ethylideneamino]oxyacetamide (PubChem CID 3617745) has the molecular formula C21H21Br2N5O3 and a molecular weight of 551.24 g/mol. Its IUPAC name is N-[5-bromo-1-[(dimethylamino)methyl]-2-hydroxyindol-3-yl]imino-2-[1-(4-bromophenyl)ethylideneamino]oxyacetamide.

Molecular Properties

• Compound Name: N-[5-bromo-1-[(dimethylamino)methyl]-2-hydroxyindol-3-yl]imino-2-[1-(4-bromophenyl)ethylideneamino]oxyacetamide
• PubChem CID: 3617745
• Molecular Formula: C21H21Br2N5O3
• Molecular Weight: 551.24 g/mol
• Exact Mass: 549.00
• IUPAC Name: N-[5-bromo-1-[(dimethylamino)methyl]-2-hydroxyindol-3-yl]imino-2-[1-(4-bromophenyl)ethylideneamino]oxyacetamide
• SMILES: CC(=NOCC(=O)/N=N/c1c(O)n(CN(C)C)c2ccc(Br)cc12)c1ccc(Br)cc1
• InChI: InChI=1S/C21H21Br2N5O3/c1-13(14-4-6-15(22)7-5-14)26-31-11-19(29)24-25-20-17-10-16(23)8-9-18(17)28(21(20)30)12-27(2)3/h4-10,30H,11-12H2,1-3H3/b25-24+,26-13?
• InChIKey: NRSGGOAWWIDDKK-QJVBTMAASA-N
• XLogP: 5.44
• TPSA: 91.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.24
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-1-[(dimethylamino)methyl]-2-hydroxyindol-3-yl]imino-2-[1-(4-bromophenyl)ethylideneamino]oxyacetamide?

The IUPAC name of N-[5-bromo-1-[(dimethylamino)methyl]-2-hydroxyindol-3-yl]imino-2-[1-(4-bromophenyl)ethylideneamino]oxyacetamide (CID 3617745) is N-[5-bromo-1-[(dimethylamino)methyl]-2-hydroxyindol-3-yl]imino-2-[1-(4-bromophenyl)ethylideneamino]oxyacetamide.

What is the SMILES notation for N-[5-bromo-1-[(dimethylamino)methyl]-2-hydroxyindol-3-yl]imino-2-[1-(4-bromophenyl)ethylideneamino]oxyacetamide?

The canonical SMILES for N-[5-bromo-1-[(dimethylamino)methyl]-2-hydroxyindol-3-yl]imino-2-[1-(4-bromophenyl)ethylideneamino]oxyacetamide is CC(=NOCC(=O)/N=N/c1c(O)n(CN(C)C)c2ccc(Br)cc12)c1ccc(Br)cc1.

What is the InChIKey of N-[5-bromo-1-[(dimethylamino)methyl]-2-hydroxyindol-3-yl]imino-2-[1-(4-bromophenyl)ethylideneamino]oxyacetamide?

The InChIKey is NRSGGOAWWIDDKK-QJVBTMAASA-N. The full InChI is InChI=1S/C21H21Br2N5O3/c1-13(14-4-6-15(22)7-5-14)26-31-11-19(29)24-25-20-17-10-16(23)8-9-18(17)28(21(20)30)12-27(2)3/h4-10,30H,11-12H2,1-3H3/b25-24+,26-13?.

What are the key properties of N-[5-bromo-1-[(dimethylamino)methyl]-2-hydroxyindol-3-yl]imino-2-[1-(4-bromophenyl)ethylideneamino]oxyacetamide?

N-[5-bromo-1-[(dimethylamino)methyl]-2-hydroxyindol-3-yl]imino-2-[1-(4-bromophenyl)ethylideneamino]oxyacetamide has a molecular weight of 551.24 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-bromo-1-[(dimethylamino)methyl]-2-hydroxyindol-3-yl]imino-2-[1-(4-bromophenyl)ethylideneamino]oxyacetamide is sourced from PubChem (CID 3617745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).