4-amino-N'-[(E)-1H-indol-3-ylmethylideneamino]-1,2,5-oxadiazole-3-carboximidamide

C12H11N7O — CID 135515714

IUPAC4-amino-N'-[(E)-1H-indol-3-ylmethylideneamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESN/C(=N\N=C\c1c[nH]c2ccccc12)c1nonc1N
InChIInChI=1S/C12H11N7O/c13-11(10-12(14)19-20-18-10)17-16-6-7-5-15-9-4-2-1-3-8(7)9/h1-6,15H,(H2,13,17)(H2,14,19)/b16-6+
InChIKeySANNPLFIYYGCAN-OMCISZLKSA-N
MW269.27 g/mol
LogP0.87
Rot. Bonds3

About 4-amino-N'-[(E)-1H-indol-3-ylmethylideneamino]-1,2,5-oxadiazole-3-carboximidamide

4-amino-N'-[(E)-1H-indol-3-ylmethylideneamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 135515714) has the molecular formula C12H11N7O and a molecular weight of 269.27 g/mol. Its IUPAC name is 4-amino-N'-[(E)-1H-indol-3-ylmethylideneamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-amino-N'-[(E)-1H-indol-3-ylmethylideneamino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID135515714
Molecular FormulaC12H11N7O
Molecular Weight269.27 g/mol
Exact Mass269.10
IUPAC Name4-amino-N'-[(E)-1H-indol-3-ylmethylideneamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESN/C(=N\N=C\c1c[nH]c2ccccc12)c1nonc1N
InChIInChI=1S/C12H11N7O/c13-11(10-12(14)19-20-18-10)17-16-6-7-5-15-9-4-2-1-3-8(7)9/h1-6,15H,(H2,13,17)(H2,14,19)/b16-6+
InChIKeySANNPLFIYYGCAN-OMCISZLKSA-N
XLogP0.87
TPSA131.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 4-amino-N'-[(E)-1H-indol-3-ylmethylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-amino-N'-[(E)-1H-indol-3-ylmethylideneamino]-1,2,5-oxadiazole-3-carboximidamide (CID 135515714) is 4-amino-N'-[(E)-1H-indol-3-ylmethylideneamino]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-amino-N'-[(E)-1H-indol-3-ylmethylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-amino-N'-[(E)-1H-indol-3-ylmethylideneamino]-1,2,5-oxadiazole-3-carboximidamide is N/C(=N\N=C\c1c[nH]c2ccccc12)c1nonc1N.
What is the InChIKey of 4-amino-N'-[(E)-1H-indol-3-ylmethylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is SANNPLFIYYGCAN-OMCISZLKSA-N. The full InChI is InChI=1S/C12H11N7O/c13-11(10-12(14)19-20-18-10)17-16-6-7-5-15-9-4-2-1-3-8(7)9/h1-6,15H,(H2,13,17)(H2,14,19)/b16-6+.
What are the key properties of 4-amino-N'-[(E)-1H-indol-3-ylmethylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
4-amino-N'-[(E)-1H-indol-3-ylmethylideneamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 269.27 g/mol, XLogP of 0.87, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N'-[(E)-1H-indol-3-ylmethylideneamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 135515714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).