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

C19H16N4O2 — CID 138490210

IUPAC(1E)-N-[3-(hydroxymethyl)anilino]-2-(1-methylindol-3-yl)-2-oxoethanimidoyl cyanide
SMILESCn1cc(C(=O)/C(C#N)=N/Nc2cccc(CO)c2)c2ccccc21
InChIInChI=1S/C19H16N4O2/c1-23-11-16(15-7-2-3-8-18(15)23)19(25)17(10-20)22-21-14-6-4-5-13(9-14)12-24/h2-9,11,21,24H,12H2,1H3/b22-17+
InChIKeyUSYYGGPREQUDJX-OQKWZONESA-N
MW332.36 g/mol
LogP2.84
Rot. Bonds5

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

(1E)-N-[3-(hydroxymethyl)anilino]-2-(1-methylindol-3-yl)-2-oxoethanimidoyl cyanide (PubChem CID 138490210) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is (1E)-N-[3-(hydroxymethyl)anilino]-2-(1-methylindol-3-yl)-2-oxoethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-N-[3-(hydroxymethyl)anilino]-2-(1-methylindol-3-yl)-2-oxoethanimidoyl cyanide
PubChem CID138490210
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Name(1E)-N-[3-(hydroxymethyl)anilino]-2-(1-methylindol-3-yl)-2-oxoethanimidoyl cyanide
SMILESCn1cc(C(=O)/C(C#N)=N/Nc2cccc(CO)c2)c2ccccc21
InChIInChI=1S/C19H16N4O2/c1-23-11-16(15-7-2-3-8-18(15)23)19(25)17(10-20)22-21-14-6-4-5-13(9-14)12-24/h2-9,11,21,24H,12H2,1H3/b22-17+
InChIKeyUSYYGGPREQUDJX-OQKWZONESA-N
XLogP2.84
TPSA90.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3-(hydroxymethyl)anilino]-2-(1-methylindol-3-yl)-2-oxoethanimidoyl cyanide?
The IUPAC name of (1E)-N-[3-(hydroxymethyl)anilino]-2-(1-methylindol-3-yl)-2-oxoethanimidoyl cyanide (CID 138490210) is (1E)-N-[3-(hydroxymethyl)anilino]-2-(1-methylindol-3-yl)-2-oxoethanimidoyl cyanide.
What is the SMILES notation for (1E)-N-[3-(hydroxymethyl)anilino]-2-(1-methylindol-3-yl)-2-oxoethanimidoyl cyanide?
The canonical SMILES for (1E)-N-[3-(hydroxymethyl)anilino]-2-(1-methylindol-3-yl)-2-oxoethanimidoyl cyanide is Cn1cc(C(=O)/C(C#N)=N/Nc2cccc(CO)c2)c2ccccc21.
What is the InChIKey of (1E)-N-[3-(hydroxymethyl)anilino]-2-(1-methylindol-3-yl)-2-oxoethanimidoyl cyanide?
The InChIKey is USYYGGPREQUDJX-OQKWZONESA-N. The full InChI is InChI=1S/C19H16N4O2/c1-23-11-16(15-7-2-3-8-18(15)23)19(25)17(10-20)22-21-14-6-4-5-13(9-14)12-24/h2-9,11,21,24H,12H2,1H3/b22-17+.
What are the key properties of (1E)-N-[3-(hydroxymethyl)anilino]-2-(1-methylindol-3-yl)-2-oxoethanimidoyl cyanide?
(1E)-N-[3-(hydroxymethyl)anilino]-2-(1-methylindol-3-yl)-2-oxoethanimidoyl cyanide has a molecular weight of 332.36 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-[3-(hydroxymethyl)anilino]-2-(1-methylindol-3-yl)-2-oxoethanimidoyl cyanide is sourced from PubChem (CID 138490210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).