N-[(2-hydroxy-7-methyl-5-nitro-1H-indol-3-yl)imino]-4-methylbenzamide

C17H14N4O4 — CID 5197654

IUPACN-[(2-hydroxy-7-methyl-5-nitro-1H-indol-3-yl)imino]-4-methylbenzamide
SMILESCc1ccc(C(=O)/N=N/c2c(O)[nH]c3c(C)cc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C17H14N4O4/c1-9-3-5-11(6-4-9)16(22)20-19-15-13-8-12(21(24)25)7-10(2)14(13)18-17(15)23/h3-8,18,23H,1-2H3/b20-19+
InChIKeyPGEDGWIIPYIIMW-FMQUCBEESA-N
MW338.32 g/mol
LogP4.32
Rot. Bonds3

About N-[(2-hydroxy-7-methyl-5-nitro-1H-indol-3-yl)imino]-4-methylbenzamide

N-[(2-hydroxy-7-methyl-5-nitro-1H-indol-3-yl)imino]-4-methylbenzamide (PubChem CID 5197654) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is N-[(2-hydroxy-7-methyl-5-nitro-1H-indol-3-yl)imino]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(2-hydroxy-7-methyl-5-nitro-1H-indol-3-yl)imino]-4-methylbenzamide
PubChem CID5197654
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC NameN-[(2-hydroxy-7-methyl-5-nitro-1H-indol-3-yl)imino]-4-methylbenzamide
SMILESCc1ccc(C(=O)/N=N/c2c(O)[nH]c3c(C)cc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C17H14N4O4/c1-9-3-5-11(6-4-9)16(22)20-19-15-13-8-12(21(24)25)7-10(2)14(13)18-17(15)23/h3-8,18,23H,1-2H3/b20-19+
InChIKeyPGEDGWIIPYIIMW-FMQUCBEESA-N
XLogP4.32
TPSA120.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(2-hydroxy-7-methyl-5-nitro-1H-indol-3-yl)imino]-2-(2-methylphenoxy)acetamide
CID 4543096
1-N,4-N-bis[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]benzene-1,4-dicarboxamide
CID 135486408
N-[(2-hydroxy-7-methyl-5-nitro-1H-indol-3-yl)imino]-2-(2-methoxyphenoxy)acetamide
CID 3500750
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-4-methyl-3-nitrobenzamide
CID 3675152
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-methylbenzamide
CID 3870793
3-bromo-N-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]benzamide
CID 3880557
N-[(2-hydroxy-1H-indol-3-yl)imino]-4-methylbenzamide
CID 747707
N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-4-methylbenzamide
CID 5021886
4-[(4-chlorophenyl)methoxy]-N-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]benzamide
CID 3607032
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-4-methyl-2-nitrobenzamide
CID 135592265
N-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)imino]-3-nitrobenzamide
CID 3093249
N-[(E)-3-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)diazenyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 135504324

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-7-methyl-5-nitro-1H-indol-3-yl)imino]-4-methylbenzamide?
The IUPAC name of N-[(2-hydroxy-7-methyl-5-nitro-1H-indol-3-yl)imino]-4-methylbenzamide (CID 5197654) is N-[(2-hydroxy-7-methyl-5-nitro-1H-indol-3-yl)imino]-4-methylbenzamide.
What is the SMILES notation for N-[(2-hydroxy-7-methyl-5-nitro-1H-indol-3-yl)imino]-4-methylbenzamide?
The canonical SMILES for N-[(2-hydroxy-7-methyl-5-nitro-1H-indol-3-yl)imino]-4-methylbenzamide is Cc1ccc(C(=O)/N=N/c2c(O)[nH]c3c(C)cc([N+](=O)[O-])cc23)cc1.
What is the InChIKey of N-[(2-hydroxy-7-methyl-5-nitro-1H-indol-3-yl)imino]-4-methylbenzamide?
The InChIKey is PGEDGWIIPYIIMW-FMQUCBEESA-N. The full InChI is InChI=1S/C17H14N4O4/c1-9-3-5-11(6-4-9)16(22)20-19-15-13-8-12(21(24)25)7-10(2)14(13)18-17(15)23/h3-8,18,23H,1-2H3/b20-19+.
What are the key properties of N-[(2-hydroxy-7-methyl-5-nitro-1H-indol-3-yl)imino]-4-methylbenzamide?
N-[(2-hydroxy-7-methyl-5-nitro-1H-indol-3-yl)imino]-4-methylbenzamide has a molecular weight of 338.32 g/mol, XLogP of 4.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-7-methyl-5-nitro-1H-indol-3-yl)imino]-4-methylbenzamide is sourced from PubChem (CID 5197654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).