(1E)-N-anilino-2-(1-methylindol-3-yl)-2-oxoethanimidoyl cyanide

C18H14N4O — CID 53231061

IUPAC(1E)-N-anilino-2-(1-methylindol-3-yl)-2-oxoethanimidoyl cyanide
SMILESCn1cc(C(=O)/C(C#N)=N/Nc2ccccc2)c2ccccc21
InChIInChI=1S/C18H14N4O/c1-22-12-15(14-9-5-6-10-17(14)22)18(23)16(11-19)21-20-13-7-3-2-4-8-13/h2-10,12,20H,1H3/b21-16+
InChIKeyOGTJRRFQEUGSHH-LTGZKZEYSA-N
MW302.34 g/mol
LogP3.35
Rot. Bonds4

About (1E)-N-anilino-2-(1-methylindol-3-yl)-2-oxoethanimidoyl cyanide

(1E)-N-anilino-2-(1-methylindol-3-yl)-2-oxoethanimidoyl cyanide (PubChem CID 53231061) has the molecular formula C18H14N4O and a molecular weight of 302.34 g/mol. Its IUPAC name is (1E)-N-anilino-2-(1-methylindol-3-yl)-2-oxoethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-N-anilino-2-(1-methylindol-3-yl)-2-oxoethanimidoyl cyanide
PubChem CID53231061
Molecular FormulaC18H14N4O
Molecular Weight302.34 g/mol
Exact Mass302.12
IUPAC Name(1E)-N-anilino-2-(1-methylindol-3-yl)-2-oxoethanimidoyl cyanide
SMILESCn1cc(C(=O)/C(C#N)=N/Nc2ccccc2)c2ccccc21
InChIInChI=1S/C18H14N4O/c1-22-12-15(14-9-5-6-10-17(14)22)18(23)16(11-19)21-20-13-7-3-2-4-8-13/h2-10,12,20H,1H3/b21-16+
InChIKeyOGTJRRFQEUGSHH-LTGZKZEYSA-N
XLogP3.35
TPSA70.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'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 (1E)-N-anilino-2-(1-methylindol-3-yl)-2-oxoethanimidoyl cyanide?
The IUPAC name of (1E)-N-anilino-2-(1-methylindol-3-yl)-2-oxoethanimidoyl cyanide (CID 53231061) is (1E)-N-anilino-2-(1-methylindol-3-yl)-2-oxoethanimidoyl cyanide.
What is the SMILES notation for (1E)-N-anilino-2-(1-methylindol-3-yl)-2-oxoethanimidoyl cyanide?
The canonical SMILES for (1E)-N-anilino-2-(1-methylindol-3-yl)-2-oxoethanimidoyl cyanide is Cn1cc(C(=O)/C(C#N)=N/Nc2ccccc2)c2ccccc21.
What is the InChIKey of (1E)-N-anilino-2-(1-methylindol-3-yl)-2-oxoethanimidoyl cyanide?
The InChIKey is OGTJRRFQEUGSHH-LTGZKZEYSA-N. The full InChI is InChI=1S/C18H14N4O/c1-22-12-15(14-9-5-6-10-17(14)22)18(23)16(11-19)21-20-13-7-3-2-4-8-13/h2-10,12,20H,1H3/b21-16+.
What are the key properties of (1E)-N-anilino-2-(1-methylindol-3-yl)-2-oxoethanimidoyl cyanide?
(1E)-N-anilino-2-(1-methylindol-3-yl)-2-oxoethanimidoyl cyanide has a molecular weight of 302.34 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-anilino-2-(1-methylindol-3-yl)-2-oxoethanimidoyl cyanide is sourced from PubChem (CID 53231061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).