1-but-3-ynyl-3,3-dimethylindol-2-one

C14H15NO — CID 80500280

IUPAC1-but-3-ynyl-3,3-dimethylindol-2-one
SMILESC#CCCN1C(=O)C(C)(C)c2ccccc21
InChIInChI=1S/C14H15NO/c1-4-5-10-15-12-9-7-6-8-11(12)14(2,3)13(15)16/h1,6-9H,5,10H2,2-3H3
InChIKeyVVKYDTABGCULIT-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.33
Rot. Bonds2

About 1-but-3-ynyl-3,3-dimethylindol-2-one

1-but-3-ynyl-3,3-dimethylindol-2-one (PubChem CID 80500280) has the molecular formula C14H15NO and a molecular weight of 213.28 g/mol. Its IUPAC name is 1-but-3-ynyl-3,3-dimethylindol-2-one.

Molecular Properties

Compound Name1-but-3-ynyl-3,3-dimethylindol-2-one
PubChem CID80500280
Molecular FormulaC14H15NO
Molecular Weight213.28 g/mol
Exact Mass213.12
IUPAC Name1-but-3-ynyl-3,3-dimethylindol-2-one
SMILESC#CCCN1C(=O)C(C)(C)c2ccccc21
InChIInChI=1S/C14H15NO/c1-4-5-10-15-12-9-7-6-8-11(12)14(2,3)13(15)16/h1,6-9H,5,10H2,2-3H3
InChIKeyVVKYDTABGCULIT-UHFFFAOYSA-N
XLogP2.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-but-3-ynyl-3,3-dimethylindol-2-one 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 1-but-3-ynyl-3,3-dimethylindol-2-one?
The IUPAC name of 1-but-3-ynyl-3,3-dimethylindol-2-one (CID 80500280) is 1-but-3-ynyl-3,3-dimethylindol-2-one.
What is the SMILES notation for 1-but-3-ynyl-3,3-dimethylindol-2-one?
The canonical SMILES for 1-but-3-ynyl-3,3-dimethylindol-2-one is C#CCCN1C(=O)C(C)(C)c2ccccc21.
What is the InChIKey of 1-but-3-ynyl-3,3-dimethylindol-2-one?
The InChIKey is VVKYDTABGCULIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO/c1-4-5-10-15-12-9-7-6-8-11(12)14(2,3)13(15)16/h1,6-9H,5,10H2,2-3H3.
What are the key properties of 1-but-3-ynyl-3,3-dimethylindol-2-one?
1-but-3-ynyl-3,3-dimethylindol-2-one has a molecular weight of 213.28 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynyl-3,3-dimethylindol-2-one is sourced from PubChem (CID 80500280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).