N-(5-bromo-1-ethyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide

C17H13BrN4O4 — CID 136863459

IUPACN-(5-bromo-1-ethyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide
SMILESCCn1c(O)c(/N=N/C(=O)c2cccc([N+](=O)[O-])c2)c2cc(Br)ccc21
InChIInChI=1S/C17H13BrN4O4/c1-2-21-14-7-6-11(18)9-13(14)15(17(21)24)19-20-16(23)10-4-3-5-12(8-10)22(25)26/h3-9,24H,2H2,1H3/b20-19+
InChIKeyVIUZMHZVKMZEHQ-FMQUCBEESA-N
MW417.22 g/mol
LogP4.96
Rot. Bonds4

About N-(5-bromo-1-ethyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide

N-(5-bromo-1-ethyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide (PubChem CID 136863459) has the molecular formula C17H13BrN4O4 and a molecular weight of 417.22 g/mol. Its IUPAC name is N-(5-bromo-1-ethyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide.

Molecular Properties

Compound NameN-(5-bromo-1-ethyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide
PubChem CID136863459
Molecular FormulaC17H13BrN4O4
Molecular Weight417.22 g/mol
Exact Mass416.01
IUPAC NameN-(5-bromo-1-ethyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide
SMILESCCn1c(O)c(/N=N/C(=O)c2cccc([N+](=O)[O-])c2)c2cc(Br)ccc21
InChIInChI=1S/C17H13BrN4O4/c1-2-21-14-7-6-11(18)9-13(14)15(17(21)24)19-20-16(23)10-4-3-5-12(8-10)22(25)26/h3-9,24H,2H2,1H3/b20-19+
InChIKeyVIUZMHZVKMZEHQ-FMQUCBEESA-N
XLogP4.96
TPSA110.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.22
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-ethyl-2-hydroxyindol-3-yl)imino-3,5-dinitrobenzamide
CID 3522953
N-(1-butyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide
CID 135824408
N-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-3-methylbenzamide
CID 3984836
N-(1-benzyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide
CID 1098392
N-(5-bromo-2-hydroxy-1,7-dimethylindol-3-yl)imino-3-nitrobenzamide
CID 1381534
N-[2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-nitrobenzamide
CID 137172295
N-[2-hydroxy-1-[(3-nitrophenyl)methyl]indol-3-yl]iminobenzamide
CID 1016399
1-ethyl-3-[(3-nitrophenyl)diazenyl]indol-2-ol
CID 3899807
N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminobenzamide
CID 1366014
N-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)imino]-3-nitrobenzamide
CID 3093249
N-(5-bromo-1-ethyl-2-hydroxyindol-3-yl)imino-2-(2-bromophenoxy)acetamide
CID 4635264
1,3-dihydroxy-N-(3-nitrobenzoyl)imino-2-propylisoindole-5-carboxamide
CID 135776331

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-1-ethyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide?
The IUPAC name of N-(5-bromo-1-ethyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide (CID 136863459) is N-(5-bromo-1-ethyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide.
What is the SMILES notation for N-(5-bromo-1-ethyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide?
The canonical SMILES for N-(5-bromo-1-ethyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide is CCn1c(O)c(/N=N/C(=O)c2cccc([N+](=O)[O-])c2)c2cc(Br)ccc21.
What is the InChIKey of N-(5-bromo-1-ethyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide?
The InChIKey is VIUZMHZVKMZEHQ-FMQUCBEESA-N. The full InChI is InChI=1S/C17H13BrN4O4/c1-2-21-14-7-6-11(18)9-13(14)15(17(21)24)19-20-16(23)10-4-3-5-12(8-10)22(25)26/h3-9,24H,2H2,1H3/b20-19+.
What are the key properties of N-(5-bromo-1-ethyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide?
N-(5-bromo-1-ethyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide has a molecular weight of 417.22 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-1-ethyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide is sourced from PubChem (CID 136863459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).