2-cyano-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide

C12H10N4O — CID 135458830

IUPAC2-cyano-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide
SMILESN#CCC(=O)N/N=C/c1c[nH]c2ccccc12
InChIInChI=1S/C12H10N4O/c13-6-5-12(17)16-15-8-9-7-14-11-4-2-1-3-10(9)11/h1-4,7-8,14H,5H2,(H,16,17)/b15-8+
InChIKeyNDKPKOACXIITRW-OVCLIPMQSA-N
MW226.24 g/mol
LogP1.53
Rot. Bonds3

About 2-cyano-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide

2-cyano-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide (PubChem CID 135458830) has the molecular formula C12H10N4O and a molecular weight of 226.24 g/mol. Its IUPAC name is 2-cyano-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide.

Molecular Properties

Compound Name2-cyano-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide
PubChem CID135458830
Molecular FormulaC12H10N4O
Molecular Weight226.24 g/mol
Exact Mass226.09
IUPAC Name2-cyano-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide
SMILESN#CCC(=O)N/N=C/c1c[nH]c2ccccc12
InChIInChI=1S/C12H10N4O/c13-6-5-12(17)16-15-8-9-7-14-11-4-2-1-3-10(9)11/h1-4,7-8,14H,5H2,(H,16,17)/b15-8+
InChIKeyNDKPKOACXIITRW-OVCLIPMQSA-N
XLogP1.53
TPSA81.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 2-cyano-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide?
The IUPAC name of 2-cyano-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide (CID 135458830) is 2-cyano-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide.
What is the SMILES notation for 2-cyano-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide?
The canonical SMILES for 2-cyano-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide is N#CCC(=O)N/N=C/c1c[nH]c2ccccc12.
What is the InChIKey of 2-cyano-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide?
The InChIKey is NDKPKOACXIITRW-OVCLIPMQSA-N. The full InChI is InChI=1S/C12H10N4O/c13-6-5-12(17)16-15-8-9-7-14-11-4-2-1-3-10(9)11/h1-4,7-8,14H,5H2,(H,16,17)/b15-8+.
What are the key properties of 2-cyano-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide?
2-cyano-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide has a molecular weight of 226.24 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide is sourced from PubChem (CID 135458830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).