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

C17H14N4O5 — CID 4633647

IUPACN-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-phenoxypropanamide
SMILESCC(Oc1ccccc1)C(=O)/N=N/c1c(O)[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C17H14N4O5/c1-10(26-12-5-3-2-4-6-12)16(22)20-19-15-13-9-11(21(24)25)7-8-14(13)18-17(15)23/h2-10,18,23H,1H3/b20-19+
InChIKeyJRVWXIGXXQGRGI-FMQUCBEESA-N
MW354.32 g/mol
LogP3.86
Rot. Bonds5

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

N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-phenoxypropanamide (PubChem CID 4633647) 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-phenoxypropanamide.

Molecular Properties

Compound NameN-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-phenoxypropanamide
PubChem CID4633647
Molecular FormulaC17H14N4O5
Molecular Weight354.32 g/mol
Exact Mass354.10
IUPAC NameN-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-phenoxypropanamide
SMILESCC(Oc1ccccc1)C(=O)/N=N/c1c(O)[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C17H14N4O5/c1-10(26-12-5-3-2-4-6-12)16(22)20-19-15-13-9-11(21(24)25)7-8-14(13)18-17(15)23/h2-10,18,23H,1H3/b20-19+
InChIKeyJRVWXIGXXQGRGI-FMQUCBEESA-N
XLogP3.86
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 ≤ 53.86
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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Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-phenoxypropanamide?
The IUPAC name of N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-phenoxypropanamide (CID 4633647) is N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-phenoxypropanamide.
What is the SMILES notation for N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-phenoxypropanamide?
The canonical SMILES for N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-phenoxypropanamide is CC(Oc1ccccc1)C(=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]-2-phenoxypropanamide?
The InChIKey is JRVWXIGXXQGRGI-FMQUCBEESA-N. The full InChI is InChI=1S/C17H14N4O5/c1-10(26-12-5-3-2-4-6-12)16(22)20-19-15-13-9-11(21(24)25)7-8-14(13)18-17(15)23/h2-10,18,23H,1H3/b20-19+.
What are the key properties of N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-phenoxypropanamide?
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-phenoxypropanamide has a molecular weight of 354.32 g/mol, XLogP of 3.86, 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-phenoxypropanamide is sourced from PubChem (CID 4633647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).