acetic acid;3-ethanimidoyl-1-methylindole-5-carbonitrile

C14H15N3O2 — CID 144937972

IUPACacetic acid;3-ethanimidoyl-1-methylindole-5-carbonitrile
SMILESCC(=O)O.[H]/N=C(\C)c1cn(C)c2ccc(C#N)cc12
InChIInChI=1S/C12H11N3.C2H4O2/c1-8(14)11-7-15(2)12-4-3-9(6-13)5-10(11)12;1-2(3)4/h3-5,7,14H,1-2H3;1H3,(H,3,4)/b14-8+;
InChIKeySUFJEWYSMJPLFV-XHIXCECLSA-N
MW257.29 g/mol
LogP2.53
Rot. Bonds1

About acetic acid;3-ethanimidoyl-1-methylindole-5-carbonitrile

acetic acid;3-ethanimidoyl-1-methylindole-5-carbonitrile (PubChem CID 144937972) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is acetic acid;3-ethanimidoyl-1-methylindole-5-carbonitrile.

Molecular Properties

Compound Nameacetic acid;3-ethanimidoyl-1-methylindole-5-carbonitrile
PubChem CID144937972
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Nameacetic acid;3-ethanimidoyl-1-methylindole-5-carbonitrile
SMILESCC(=O)O.[H]/N=C(\C)c1cn(C)c2ccc(C#N)cc12
InChIInChI=1S/C12H11N3.C2H4O2/c1-8(14)11-7-15(2)12-4-3-9(6-13)5-10(11)12;1-2(3)4/h3-5,7,14H,1-2H3;1H3,(H,3,4)/b14-8+;
InChIKeySUFJEWYSMJPLFV-XHIXCECLSA-N
XLogP2.53
TPSA89.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;3-ethanimidoyl-1-methylindole-5-carbonitrile?
The IUPAC name of acetic acid;3-ethanimidoyl-1-methylindole-5-carbonitrile (CID 144937972) is acetic acid;3-ethanimidoyl-1-methylindole-5-carbonitrile.
What is the SMILES notation for acetic acid;3-ethanimidoyl-1-methylindole-5-carbonitrile?
The canonical SMILES for acetic acid;3-ethanimidoyl-1-methylindole-5-carbonitrile is CC(=O)O.[H]/N=C(\C)c1cn(C)c2ccc(C#N)cc12.
What is the InChIKey of acetic acid;3-ethanimidoyl-1-methylindole-5-carbonitrile?
The InChIKey is SUFJEWYSMJPLFV-XHIXCECLSA-N. The full InChI is InChI=1S/C12H11N3.C2H4O2/c1-8(14)11-7-15(2)12-4-3-9(6-13)5-10(11)12;1-2(3)4/h3-5,7,14H,1-2H3;1H3,(H,3,4)/b14-8+;.
What are the key properties of acetic acid;3-ethanimidoyl-1-methylindole-5-carbonitrile?
acetic acid;3-ethanimidoyl-1-methylindole-5-carbonitrile has a molecular weight of 257.29 g/mol, XLogP of 2.53, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-ethanimidoyl-1-methylindole-5-carbonitrile is sourced from PubChem (CID 144937972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).