3-[ethyl-(3-hydroxy-1-methyl-2-oxo-3H-indol-6-yl)amino]-2-methylpropanenitrile

C15H19N3O2 — CID 81308790

IUPAC3-[ethyl-(3-hydroxy-1-methyl-2-oxo-3H-indol-6-yl)amino]-2-methylpropanenitrile
SMILESCCN(CC(C)C#N)c1ccc2c(c1)N(C)C(=O)C2O
InChIInChI=1S/C15H19N3O2/c1-4-18(9-10(2)8-16)11-5-6-12-13(7-11)17(3)15(20)14(12)19/h5-7,10,14,19H,4,9H2,1-3H3
InChIKeySGDDAAPOHYKAKH-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.68
Rot. Bonds4

About 3-[ethyl-(3-hydroxy-1-methyl-2-oxo-3H-indol-6-yl)amino]-2-methylpropanenitrile

3-[ethyl-(3-hydroxy-1-methyl-2-oxo-3H-indol-6-yl)amino]-2-methylpropanenitrile (PubChem CID 81308790) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 3-[ethyl-(3-hydroxy-1-methyl-2-oxo-3H-indol-6-yl)amino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[ethyl-(3-hydroxy-1-methyl-2-oxo-3H-indol-6-yl)amino]-2-methylpropanenitrile
PubChem CID81308790
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name3-[ethyl-(3-hydroxy-1-methyl-2-oxo-3H-indol-6-yl)amino]-2-methylpropanenitrile
SMILESCCN(CC(C)C#N)c1ccc2c(c1)N(C)C(=O)C2O
InChIInChI=1S/C15H19N3O2/c1-4-18(9-10(2)8-16)11-5-6-12-13(7-11)17(3)15(20)14(12)19/h5-7,10,14,19H,4,9H2,1-3H3
InChIKeySGDDAAPOHYKAKH-UHFFFAOYSA-N
XLogP1.68
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(3-hydroxy-1-methyl-2-oxo-3H-indol-6-yl)amino]-2-methylpropanenitrile?
The IUPAC name of 3-[ethyl-(3-hydroxy-1-methyl-2-oxo-3H-indol-6-yl)amino]-2-methylpropanenitrile (CID 81308790) is 3-[ethyl-(3-hydroxy-1-methyl-2-oxo-3H-indol-6-yl)amino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[ethyl-(3-hydroxy-1-methyl-2-oxo-3H-indol-6-yl)amino]-2-methylpropanenitrile?
The canonical SMILES for 3-[ethyl-(3-hydroxy-1-methyl-2-oxo-3H-indol-6-yl)amino]-2-methylpropanenitrile is CCN(CC(C)C#N)c1ccc2c(c1)N(C)C(=O)C2O.
What is the InChIKey of 3-[ethyl-(3-hydroxy-1-methyl-2-oxo-3H-indol-6-yl)amino]-2-methylpropanenitrile?
The InChIKey is SGDDAAPOHYKAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-4-18(9-10(2)8-16)11-5-6-12-13(7-11)17(3)15(20)14(12)19/h5-7,10,14,19H,4,9H2,1-3H3.
What are the key properties of 3-[ethyl-(3-hydroxy-1-methyl-2-oxo-3H-indol-6-yl)amino]-2-methylpropanenitrile?
3-[ethyl-(3-hydroxy-1-methyl-2-oxo-3H-indol-6-yl)amino]-2-methylpropanenitrile has a molecular weight of 273.34 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(3-hydroxy-1-methyl-2-oxo-3H-indol-6-yl)amino]-2-methylpropanenitrile is sourced from PubChem (CID 81308790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).