N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]hexanamide

C14H16N4O4 — CID 3789101

IUPACN-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]hexanamide
SMILESCCCCCC(=O)/N=N/c1c(O)[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C14H16N4O4/c1-2-3-4-5-12(19)16-17-13-10-8-9(18(21)22)6-7-11(10)15-14(13)20/h6-8,15,20H,2-5H2,1H3/b17-16+
InChIKeyJWHRRKNXOIGTOI-WUKNDPDISA-N
MW304.31 g/mol
LogP3.97
Rot. Bonds6

About N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]hexanamide

N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]hexanamide (PubChem CID 3789101) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]hexanamide.

Molecular Properties

Compound NameN-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]hexanamide
PubChem CID3789101
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC NameN-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]hexanamide
SMILESCCCCCC(=O)/N=N/c1c(O)[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C14H16N4O4/c1-2-3-4-5-12(19)16-17-13-10-8-9(18(21)22)6-7-11(10)15-14(13)20/h6-8,15,20H,2-5H2,1H3/b17-16+
InChIKeyJWHRRKNXOIGTOI-WUKNDPDISA-N
XLogP3.97
TPSA120.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Oxindole-Based Inhibitor 46
CID 135434981
Oxindole-Based Inhibitor 75
CID 135435002
Drak2-IN-1
CID 136175114
Isatin-3-oxime
CID 69084
2-[(4-methylphenyl)amino]-N'-[(3E)-5-nitro-2-oxo-1,2-dihydro-3H-indol-3-ylidene]acetohydrazide (non-preferred name)
CID 3257213
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-nitrobenzamide
CID 3718757
2-[(2-methylphenyl)amino]-N'-[(3Z)-5-nitro-2-oxo-1,2-dihydro-3H-indol-3-ylidene]acetohydrazide (non-preferred name)
CID 3822490
1-(2-Methoxyethyl)-3-[(5-nitro-2-oxoindol-3-yl)amino]thiourea
CID 4274108
N'-[(3Z)-2-oxo-1,2-dihydro-3H-indol-3-ylidene]-3-piperidin-1-ylpropanohydrazide
CID 4625538
2-chloro-N'-(5-nitro-2-oxo-3-indolyl)benzohydrazide
CID 4986115
(3Z)-5-fluoro-1H-indole-2,3-dione 3-[(4-nitrophenyl)hydrazone]
CID 135594431
(3Z)-3-[(3E)-3-hydroxyiminoindolin-2-ylidene]-5-nitro-indolin-2-one
CID 135481175

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]hexanamide?
The IUPAC name of N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]hexanamide (CID 3789101) is N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]hexanamide.
What is the SMILES notation for N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]hexanamide?
The canonical SMILES for N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]hexanamide is CCCCCC(=O)/N=N/c1c(O)[nH]c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]hexanamide?
The InChIKey is JWHRRKNXOIGTOI-WUKNDPDISA-N. The full InChI is InChI=1S/C14H16N4O4/c1-2-3-4-5-12(19)16-17-13-10-8-9(18(21)22)6-7-11(10)15-14(13)20/h6-8,15,20H,2-5H2,1H3/b17-16+.
What are the key properties of N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]hexanamide?
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]hexanamide has a molecular weight of 304.31 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]hexanamide is sourced from PubChem (CID 3789101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).