4-amino-N-(5-bromo-2-hydroxy-1-methylindol-3-yl)imino-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide

C12H9BrN6O4 — CID 4098278

IUPAC4-amino-N-(5-bromo-2-hydroxy-1-methylindol-3-yl)imino-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide
SMILESCn1c(O)c(/N=N/C(=O)c2c(N)no[n+]2[O-])c2cc(Br)ccc21
InChIInChI=1S/C12H9BrN6O4/c1-18-7-3-2-5(13)4-6(7)8(12(18)21)15-16-11(20)9-10(14)17-23-19(9)22/h2-4,21H,1H3,(H2,14,17)/b16-15+
InChIKeyKMKFPNXCVNQQDO-FOCLMDBBSA-N
MW381.15 g/mol
LogP1.77
Rot. Bonds2

About 4-amino-N-(5-bromo-2-hydroxy-1-methylindol-3-yl)imino-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide

4-amino-N-(5-bromo-2-hydroxy-1-methylindol-3-yl)imino-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide (PubChem CID 4098278) has the molecular formula C12H9BrN6O4 and a molecular weight of 381.15 g/mol. Its IUPAC name is 4-amino-N-(5-bromo-2-hydroxy-1-methylindol-3-yl)imino-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-(5-bromo-2-hydroxy-1-methylindol-3-yl)imino-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide
PubChem CID4098278
Molecular FormulaC12H9BrN6O4
Molecular Weight381.15 g/mol
Exact Mass379.99
IUPAC Name4-amino-N-(5-bromo-2-hydroxy-1-methylindol-3-yl)imino-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide
SMILESCn1c(O)c(/N=N/C(=O)c2c(N)no[n+]2[O-])c2cc(Br)ccc21
InChIInChI=1S/C12H9BrN6O4/c1-18-7-3-2-5(13)4-6(7)8(12(18)21)15-16-11(20)9-10(14)17-23-19(9)22/h2-4,21H,1H3,(H2,14,17)/b16-15+
InChIKeyKMKFPNXCVNQQDO-FOCLMDBBSA-N
XLogP1.77
TPSA145.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.15
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}

Analyze 4-amino-N-(5-bromo-2-hydroxy-1-methylindol-3-yl)imino-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide 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-(5-bromo-2-hydroxy-1-methylindol-3-yl)imino-2-chloro-4,5-difluorobenzamide
CID 137172216
4-bromo-N-(2-hydroxy-1,5-dimethylindol-3-yl)iminobenzamide
CID 1035611
5-bromo-N-(5-chloro-2-hydroxy-1-methylindol-3-yl)imino-2-hydroxybenzamide
CID 135927066
5-bromo-1-methyl-3-(pyridin-2-yldiazenyl)indol-2-ol
CID 2856245
N-(5-bromo-2-hydroxy-1-methylindol-3-yl)imino-2-naphthalen-2-yloxyacetamide
CID 1377579
2-(4-bromophenyl)-N-(2-hydroxy-5-methoxy-1-methylindol-3-yl)iminoquinoline-4-carboxamide
CID 4504338
N-(5-bromo-2-hydroxy-1-pentylindol-3-yl)imino-2-chlorobenzamide
CID 135726463
N,N'-bis[(2-hydroxy-1,5-dimethylindol-3-yl)imino]hexanediamide
CID 4500205
N-[5-bromo-1-[(dimethylamino)methyl]-2-hydroxyindol-3-yl]imino-2-methoxybenzamide
CID 3366985
5-bromo-2-hydroxy-N-[2-hydroxy-5-methyl-1-(2-methylpropyl)indol-3-yl]iminobenzamide
CID 4503174
N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminopyridine-2-carboxamide
CID 2012392
5-bromo-N-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-2-hydroxybenzamide
CID 1098357

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(5-bromo-2-hydroxy-1-methylindol-3-yl)imino-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide?
The IUPAC name of 4-amino-N-(5-bromo-2-hydroxy-1-methylindol-3-yl)imino-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide (CID 4098278) is 4-amino-N-(5-bromo-2-hydroxy-1-methylindol-3-yl)imino-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide.
What is the SMILES notation for 4-amino-N-(5-bromo-2-hydroxy-1-methylindol-3-yl)imino-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide?
The canonical SMILES for 4-amino-N-(5-bromo-2-hydroxy-1-methylindol-3-yl)imino-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide is Cn1c(O)c(/N=N/C(=O)c2c(N)no[n+]2[O-])c2cc(Br)ccc21.
What is the InChIKey of 4-amino-N-(5-bromo-2-hydroxy-1-methylindol-3-yl)imino-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide?
The InChIKey is KMKFPNXCVNQQDO-FOCLMDBBSA-N. The full InChI is InChI=1S/C12H9BrN6O4/c1-18-7-3-2-5(13)4-6(7)8(12(18)21)15-16-11(20)9-10(14)17-23-19(9)22/h2-4,21H,1H3,(H2,14,17)/b16-15+.
What are the key properties of 4-amino-N-(5-bromo-2-hydroxy-1-methylindol-3-yl)imino-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide?
4-amino-N-(5-bromo-2-hydroxy-1-methylindol-3-yl)imino-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide has a molecular weight of 381.15 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(5-bromo-2-hydroxy-1-methylindol-3-yl)imino-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide is sourced from PubChem (CID 4098278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).