N-(2-hydroxy-1-methylindol-3-yl)imino-4-methyl-3-nitrobenzamide

C17H14N4O4 — CID 5030905

IUPACN-(2-hydroxy-1-methylindol-3-yl)imino-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)/N=N/c2c(O)n(C)c3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14N4O4/c1-10-7-8-11(9-14(10)21(24)25)16(22)19-18-15-12-5-3-4-6-13(12)20(2)17(15)23/h3-9,23H,1-2H3/b19-18+
InChIKeySMXXPQFLKHWOJU-VHEBQXMUSA-N
MW338.32 g/mol
LogP4.02
Rot. Bonds3

About N-(2-hydroxy-1-methylindol-3-yl)imino-4-methyl-3-nitrobenzamide

N-(2-hydroxy-1-methylindol-3-yl)imino-4-methyl-3-nitrobenzamide (PubChem CID 5030905) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is N-(2-hydroxy-1-methylindol-3-yl)imino-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-hydroxy-1-methylindol-3-yl)imino-4-methyl-3-nitrobenzamide
PubChem CID5030905
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC NameN-(2-hydroxy-1-methylindol-3-yl)imino-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)/N=N/c2c(O)n(C)c3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14N4O4/c1-10-7-8-11(9-14(10)21(24)25)16(22)19-18-15-12-5-3-4-6-13(12)20(2)17(15)23/h3-9,23H,1-2H3/b19-18+
InChIKeySMXXPQFLKHWOJU-VHEBQXMUSA-N
XLogP4.02
TPSA110.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 54.02
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-1-methylindol-3-yl)imino-4-methyl-3-nitrobenzamide?
The IUPAC name of N-(2-hydroxy-1-methylindol-3-yl)imino-4-methyl-3-nitrobenzamide (CID 5030905) is N-(2-hydroxy-1-methylindol-3-yl)imino-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(2-hydroxy-1-methylindol-3-yl)imino-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-(2-hydroxy-1-methylindol-3-yl)imino-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)/N=N/c2c(O)n(C)c3ccccc23)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-hydroxy-1-methylindol-3-yl)imino-4-methyl-3-nitrobenzamide?
The InChIKey is SMXXPQFLKHWOJU-VHEBQXMUSA-N. The full InChI is InChI=1S/C17H14N4O4/c1-10-7-8-11(9-14(10)21(24)25)16(22)19-18-15-12-5-3-4-6-13(12)20(2)17(15)23/h3-9,23H,1-2H3/b19-18+.
What are the key properties of N-(2-hydroxy-1-methylindol-3-yl)imino-4-methyl-3-nitrobenzamide?
N-(2-hydroxy-1-methylindol-3-yl)imino-4-methyl-3-nitrobenzamide has a molecular weight of 338.32 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-1-methylindol-3-yl)imino-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 5030905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).