N-(1-ethyl-2-hydroxyindol-3-yl)imino-3,5-dinitrobenzamide

C17H13N5O6 — CID 3522953

IUPACN-(1-ethyl-2-hydroxyindol-3-yl)imino-3,5-dinitrobenzamide
SMILESCCn1c(O)c(/N=N/C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C17H13N5O6/c1-2-20-14-6-4-3-5-13(14)15(17(20)24)18-19-16(23)10-7-11(21(25)26)9-12(8-10)22(27)28/h3-9,24H,2H2,1H3/b19-18+
InChIKeyQGGUJZMPIKDEOC-VHEBQXMUSA-N
MW383.32 g/mol
LogP4.11
Rot. Bonds5

About N-(1-ethyl-2-hydroxyindol-3-yl)imino-3,5-dinitrobenzamide

N-(1-ethyl-2-hydroxyindol-3-yl)imino-3,5-dinitrobenzamide (PubChem CID 3522953) has the molecular formula C17H13N5O6 and a molecular weight of 383.32 g/mol. Its IUPAC name is N-(1-ethyl-2-hydroxyindol-3-yl)imino-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(1-ethyl-2-hydroxyindol-3-yl)imino-3,5-dinitrobenzamide
PubChem CID3522953
Molecular FormulaC17H13N5O6
Molecular Weight383.32 g/mol
Exact Mass383.09
IUPAC NameN-(1-ethyl-2-hydroxyindol-3-yl)imino-3,5-dinitrobenzamide
SMILESCCn1c(O)c(/N=N/C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C17H13N5O6/c1-2-20-14-6-4-3-5-13(14)15(17(20)24)18-19-16(23)10-7-11(21(25)26)9-12(8-10)22(27)28/h3-9,24H,2H2,1H3/b19-18+
InChIKeyQGGUJZMPIKDEOC-VHEBQXMUSA-N
XLogP4.11
TPSA153.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 54.11
H-Bond Donors ≤ 51
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': '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-(1-ethyl-2-hydroxyindol-3-yl)imino-3,5-dinitrobenzamide?
The IUPAC name of N-(1-ethyl-2-hydroxyindol-3-yl)imino-3,5-dinitrobenzamide (CID 3522953) is N-(1-ethyl-2-hydroxyindol-3-yl)imino-3,5-dinitrobenzamide.
What is the SMILES notation for N-(1-ethyl-2-hydroxyindol-3-yl)imino-3,5-dinitrobenzamide?
The canonical SMILES for N-(1-ethyl-2-hydroxyindol-3-yl)imino-3,5-dinitrobenzamide is CCn1c(O)c(/N=N/C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2ccccc21.
What is the InChIKey of N-(1-ethyl-2-hydroxyindol-3-yl)imino-3,5-dinitrobenzamide?
The InChIKey is QGGUJZMPIKDEOC-VHEBQXMUSA-N. The full InChI is InChI=1S/C17H13N5O6/c1-2-20-14-6-4-3-5-13(14)15(17(20)24)18-19-16(23)10-7-11(21(25)26)9-12(8-10)22(27)28/h3-9,24H,2H2,1H3/b19-18+.
What are the key properties of N-(1-ethyl-2-hydroxyindol-3-yl)imino-3,5-dinitrobenzamide?
N-(1-ethyl-2-hydroxyindol-3-yl)imino-3,5-dinitrobenzamide has a molecular weight of 383.32 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethyl-2-hydroxyindol-3-yl)imino-3,5-dinitrobenzamide is sourced from PubChem (CID 3522953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).