2-(3-ethanimidoylindol-1-yl)benzonitrile;propanoic acid

C20H19N3O2 — CID 145261087

IUPAC2-(3-ethanimidoylindol-1-yl)benzonitrile;propanoic acid
SMILESCCC(=O)O.[H]/N=C(\C)c1cn(-c2ccccc2C#N)c2ccccc12
InChIInChI=1S/C17H13N3.C3H6O2/c1-12(19)15-11-20(17-9-5-3-7-14(15)17)16-8-4-2-6-13(16)10-18;1-2-3(4)5/h2-9,11,19H,1H3;2H2,1H3,(H,4,5)/b19-12+;
InChIKeyYCUGHTQGZYXOQL-NNTHFVATSA-N
MW333.39 g/mol
LogP4.37
Rot. Bonds3

About 2-(3-ethanimidoylindol-1-yl)benzonitrile;propanoic acid

2-(3-ethanimidoylindol-1-yl)benzonitrile;propanoic acid (PubChem CID 145261087) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-(3-ethanimidoylindol-1-yl)benzonitrile;propanoic acid.

Molecular Properties

Compound Name2-(3-ethanimidoylindol-1-yl)benzonitrile;propanoic acid
PubChem CID145261087
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name2-(3-ethanimidoylindol-1-yl)benzonitrile;propanoic acid
SMILESCCC(=O)O.[H]/N=C(\C)c1cn(-c2ccccc2C#N)c2ccccc12
InChIInChI=1S/C17H13N3.C3H6O2/c1-12(19)15-11-20(17-9-5-3-7-14(15)17)16-8-4-2-6-13(16)10-18;1-2-3(4)5/h2-9,11,19H,1H3;2H2,1H3,(H,4,5)/b19-12+;
InChIKeyYCUGHTQGZYXOQL-NNTHFVATSA-N
XLogP4.37
TPSA89.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.37
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 2-(3-ethanimidoylindol-1-yl)benzonitrile;propanoic acid?
The IUPAC name of 2-(3-ethanimidoylindol-1-yl)benzonitrile;propanoic acid (CID 145261087) is 2-(3-ethanimidoylindol-1-yl)benzonitrile;propanoic acid.
What is the SMILES notation for 2-(3-ethanimidoylindol-1-yl)benzonitrile;propanoic acid?
The canonical SMILES for 2-(3-ethanimidoylindol-1-yl)benzonitrile;propanoic acid is CCC(=O)O.[H]/N=C(\C)c1cn(-c2ccccc2C#N)c2ccccc12.
What is the InChIKey of 2-(3-ethanimidoylindol-1-yl)benzonitrile;propanoic acid?
The InChIKey is YCUGHTQGZYXOQL-NNTHFVATSA-N. The full InChI is InChI=1S/C17H13N3.C3H6O2/c1-12(19)15-11-20(17-9-5-3-7-14(15)17)16-8-4-2-6-13(16)10-18;1-2-3(4)5/h2-9,11,19H,1H3;2H2,1H3,(H,4,5)/b19-12+;.
What are the key properties of 2-(3-ethanimidoylindol-1-yl)benzonitrile;propanoic acid?
2-(3-ethanimidoylindol-1-yl)benzonitrile;propanoic acid has a molecular weight of 333.39 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethanimidoylindol-1-yl)benzonitrile;propanoic acid is sourced from PubChem (CID 145261087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).