N-(5-bromo-2-hydroxy-1,7-dimethylindol-3-yl)imino-3-nitrobenzamide

C17H13BrN4O4 — CID 1381534

IUPACN-(5-bromo-2-hydroxy-1,7-dimethylindol-3-yl)imino-3-nitrobenzamide
SMILESCc1cc(Br)cc2c(/N=N/C(=O)c3cccc([N+](=O)[O-])c3)c(O)n(C)c12
InChIInChI=1S/C17H13BrN4O4/c1-9-6-11(18)8-13-14(17(24)21(2)15(9)13)19-20-16(23)10-4-3-5-12(7-10)22(25)26/h3-8,24H,1-2H3/b20-19+
InChIKeyTXBGLXZABRHCJD-FMQUCBEESA-N
MW417.22 g/mol
LogP4.79
Rot. Bonds3

About N-(5-bromo-2-hydroxy-1,7-dimethylindol-3-yl)imino-3-nitrobenzamide

N-(5-bromo-2-hydroxy-1,7-dimethylindol-3-yl)imino-3-nitrobenzamide (PubChem CID 1381534) has the molecular formula C17H13BrN4O4 and a molecular weight of 417.22 g/mol. Its IUPAC name is N-(5-bromo-2-hydroxy-1,7-dimethylindol-3-yl)imino-3-nitrobenzamide.

Molecular Properties

Compound NameN-(5-bromo-2-hydroxy-1,7-dimethylindol-3-yl)imino-3-nitrobenzamide
PubChem CID1381534
Molecular FormulaC17H13BrN4O4
Molecular Weight417.22 g/mol
Exact Mass416.01
IUPAC NameN-(5-bromo-2-hydroxy-1,7-dimethylindol-3-yl)imino-3-nitrobenzamide
SMILESCc1cc(Br)cc2c(/N=N/C(=O)c3cccc([N+](=O)[O-])c3)c(O)n(C)c12
InChIInChI=1S/C17H13BrN4O4/c1-9-6-11(18)8-13-14(17(24)21(2)15(9)13)19-20-16(23)10-4-3-5-12(7-10)22(25)26/h3-8,24H,1-2H3/b20-19+
InChIKeyTXBGLXZABRHCJD-FMQUCBEESA-N
XLogP4.79
TPSA110.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.22
LogP ≤ 54.79
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'}

Analyze N-(5-bromo-2-hydroxy-1,7-dimethylindol-3-yl)imino-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
N-(5-bromo-1-ethyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide
CID 136863459
N-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)imino]-3-nitrobenzamide
CID 3093249
N-(1-butyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide
CID 135824408
N-[(E)-3-[(2-hydroxy-1,7-dimethyl-5-nitroindol-3-yl)diazenyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 135506067
N-(2-hydroxy-1-methylindol-3-yl)imino-4-methyl-3-nitrobenzamide
CID 5030905
N-(1-benzyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide
CID 1098392
1,3-dihydroxy-N-(3-nitrobenzoyl)imino-2-propylisoindole-5-carboxamide
CID 135776331
N-[2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-nitrobenzamide
CID 137172295
N-[4-hydroxy-3,5-di(propan-2-yl)phenyl]imino-3-nitrobenzamide
CID 3490903
N-[2-hydroxy-1-[(3-nitrophenyl)methyl]indol-3-yl]iminobenzamide
CID 1016399
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-methylbenzamide
CID 3870793

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-hydroxy-1,7-dimethylindol-3-yl)imino-3-nitrobenzamide?
The IUPAC name of N-(5-bromo-2-hydroxy-1,7-dimethylindol-3-yl)imino-3-nitrobenzamide (CID 1381534) is N-(5-bromo-2-hydroxy-1,7-dimethylindol-3-yl)imino-3-nitrobenzamide.
What is the SMILES notation for N-(5-bromo-2-hydroxy-1,7-dimethylindol-3-yl)imino-3-nitrobenzamide?
The canonical SMILES for N-(5-bromo-2-hydroxy-1,7-dimethylindol-3-yl)imino-3-nitrobenzamide is Cc1cc(Br)cc2c(/N=N/C(=O)c3cccc([N+](=O)[O-])c3)c(O)n(C)c12.
What is the InChIKey of N-(5-bromo-2-hydroxy-1,7-dimethylindol-3-yl)imino-3-nitrobenzamide?
The InChIKey is TXBGLXZABRHCJD-FMQUCBEESA-N. The full InChI is InChI=1S/C17H13BrN4O4/c1-9-6-11(18)8-13-14(17(24)21(2)15(9)13)19-20-16(23)10-4-3-5-12(7-10)22(25)26/h3-8,24H,1-2H3/b20-19+.
What are the key properties of N-(5-bromo-2-hydroxy-1,7-dimethylindol-3-yl)imino-3-nitrobenzamide?
N-(5-bromo-2-hydroxy-1,7-dimethylindol-3-yl)imino-3-nitrobenzamide has a molecular weight of 417.22 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-hydroxy-1,7-dimethylindol-3-yl)imino-3-nitrobenzamide is sourced from PubChem (CID 1381534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).