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

C17H14N4O5 — CID 5016278

IUPACN-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-(3-methylphenoxy)acetamide
SMILESCc1cccc(OCC(=O)/N=N/c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIInChI=1S/C17H14N4O5/c1-10-3-2-4-12(7-10)26-9-15(22)19-20-16-13-8-11(21(24)25)5-6-14(13)18-17(16)23/h2-8,18,23H,9H2,1H3/b20-19+
InChIKeyQHQAUDPJHMOSMR-FMQUCBEESA-N
MW354.32 g/mol
LogP3.78
Rot. Bonds5

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

N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-(3-methylphenoxy)acetamide (PubChem CID 5016278) has the molecular formula C17H14N4O5 and a molecular weight of 354.32 g/mol. Its IUPAC name is N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-(3-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-(3-methylphenoxy)acetamide
PubChem CID5016278
Molecular FormulaC17H14N4O5
Molecular Weight354.32 g/mol
Exact Mass354.10
IUPAC NameN-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-(3-methylphenoxy)acetamide
SMILESCc1cccc(OCC(=O)/N=N/c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIInChI=1S/C17H14N4O5/c1-10-3-2-4-12(7-10)26-9-15(22)19-20-16-13-8-11(21(24)25)5-6-14(13)18-17(16)23/h2-8,18,23H,9H2,1H3/b20-19+
InChIKeyQHQAUDPJHMOSMR-FMQUCBEESA-N
XLogP3.78
TPSA130.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 53.78
H-Bond Donors ≤ 52
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

2-[(4-methylphenyl)amino]-N'-[(3E)-5-nitro-2-oxo-1,2-dihydro-3H-indol-3-ylidene]acetohydrazide (non-preferred name)
CID 3257213
2-[(2-methylphenyl)amino]-N'-[(3Z)-5-nitro-2-oxo-1,2-dihydro-3H-indol-3-ylidene]acetohydrazide (non-preferred name)
CID 3822490
2-[2-nitro-4-(1,1,3,3-tetramethylbutyl)phenoxy]-N'-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)acetohydrazide
CID 1717953
2-methoxy-N'-[(3Z)-5-nitro-2-oxo-1,2-dihydro-3H-indol-3-ylidene]benzohydrazide
CID 3758559
N'-[(3E)-5-Nitro-2-oxo-2,3-dihydro-1H-indol-3-ylidene]-2-phenoxypropanehydrazide
CID 4633647
(Z)-2-(((E)-(1-(4-methoxyphenyl)ethylidene)amino)oxy)-N'-(2-oxoindolin-3-ylidene)acetohydrazide
CID 135497958
(2E)-3-(4-Methoxyphenyl)-N-({N'-[(3E)-5-nitro-2-oxo-2,3-dihydro-1H-indol-3-ylidene]hydrazinecarbonyl}methyl)prop-2-enamide
CID 135735435
1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(4-methoxyphenyl)thiourea
CID 135731309
(2''Z,3''E)-5-Nitro-5''-methoxy-indirubin-3''-oxime
CID 135873291
N-[(2-hydroxy-1H-indol-3-yl)imino]-2-(3-methoxyphenyl)acetamide
CID 136026057
2-(3-Methylphenoxy)-N-({N'-[(3E)-5-nitro-2-oxo-2,3-dihydro-1H-indol-3-ylidene]hydrazinecarbonyl}methyl)acetamide
CID 3362751
2-(4-methylphenoxy)-N'-[(3Z)-5-nitro-2-oxo-1,2-dihydro-3H-indol-3-ylidene]propanohydrazide
CID 5009697

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-(3-methylphenoxy)acetamide?
The IUPAC name of N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-(3-methylphenoxy)acetamide (CID 5016278) is N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-(3-methylphenoxy)acetamide.
What is the SMILES notation for N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-(3-methylphenoxy)acetamide?
The canonical SMILES for N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-(3-methylphenoxy)acetamide is Cc1cccc(OCC(=O)/N=N/c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)c1.
What is the InChIKey of N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-(3-methylphenoxy)acetamide?
The InChIKey is QHQAUDPJHMOSMR-FMQUCBEESA-N. The full InChI is InChI=1S/C17H14N4O5/c1-10-3-2-4-12(7-10)26-9-15(22)19-20-16-13-8-11(21(24)25)5-6-14(13)18-17(16)23/h2-8,18,23H,9H2,1H3/b20-19+.
What are the key properties of N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-(3-methylphenoxy)acetamide?
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-(3-methylphenoxy)acetamide has a molecular weight of 354.32 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-(3-methylphenoxy)acetamide is sourced from PubChem (CID 5016278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).