2-[(3R)-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]acetonitrile

C15H16N2O — CID 45112526

IUPAC2-[(3R)-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]acetonitrile
SMILESC=CC(C)(C)[C@@]1(CC#N)C(=O)Nc2ccccc21
InChIInChI=1S/C15H16N2O/c1-4-14(2,3)15(9-10-16)11-7-5-6-8-12(11)17-13(15)18/h4-8H,1,9H2,2-3H3,(H,17,18)/t15-/m1/s1
InChIKeyGRUJUPMXJNOVQM-OAHLLOKOSA-N
MW240.31 g/mol
LogP3.00
Rot. Bonds3

About 2-[(3R)-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]acetonitrile

2-[(3R)-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]acetonitrile (PubChem CID 45112526) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is 2-[(3R)-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3R)-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]acetonitrile
PubChem CID45112526
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name2-[(3R)-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]acetonitrile
SMILESC=CC(C)(C)[C@@]1(CC#N)C(=O)Nc2ccccc21
InChIInChI=1S/C15H16N2O/c1-4-14(2,3)15(9-10-16)11-7-5-6-8-12(11)17-13(15)18/h4-8H,1,9H2,2-3H3,(H,17,18)/t15-/m1/s1
InChIKeyGRUJUPMXJNOVQM-OAHLLOKOSA-N
XLogP3.00
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(3R)-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]acetonitrile?
The IUPAC name of 2-[(3R)-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]acetonitrile (CID 45112526) is 2-[(3R)-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]acetonitrile.
What is the SMILES notation for 2-[(3R)-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]acetonitrile?
The canonical SMILES for 2-[(3R)-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]acetonitrile is C=CC(C)(C)[C@@]1(CC#N)C(=O)Nc2ccccc21.
What is the InChIKey of 2-[(3R)-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]acetonitrile?
The InChIKey is GRUJUPMXJNOVQM-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H16N2O/c1-4-14(2,3)15(9-10-16)11-7-5-6-8-12(11)17-13(15)18/h4-8H,1,9H2,2-3H3,(H,17,18)/t15-/m1/s1.
What are the key properties of 2-[(3R)-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]acetonitrile?
2-[(3R)-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]acetonitrile has a molecular weight of 240.31 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]acetonitrile is sourced from PubChem (CID 45112526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).