5-(2-methylpropanoyl)-1-prop-2-ynyl-3H-indol-2-one

C15H15NO2 — CID 84758316

IUPAC5-(2-methylpropanoyl)-1-prop-2-ynyl-3H-indol-2-one
SMILESC#CCN1C(=O)Cc2cc(C(=O)C(C)C)ccc21
InChIInChI=1S/C15H15NO2/c1-4-7-16-13-6-5-11(15(18)10(2)3)8-12(13)9-14(16)17/h1,5-6,8,10H,7,9H2,2-3H3
InChIKeyYBQQKQRZAULTSQ-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.05
Rot. Bonds3

About 5-(2-methylpropanoyl)-1-prop-2-ynyl-3H-indol-2-one

5-(2-methylpropanoyl)-1-prop-2-ynyl-3H-indol-2-one (PubChem CID 84758316) has the molecular formula C15H15NO2 and a molecular weight of 241.29 g/mol. Its IUPAC name is 5-(2-methylpropanoyl)-1-prop-2-ynyl-3H-indol-2-one.

Molecular Properties

Compound Name5-(2-methylpropanoyl)-1-prop-2-ynyl-3H-indol-2-one
PubChem CID84758316
Molecular FormulaC15H15NO2
Molecular Weight241.29 g/mol
Exact Mass241.11
IUPAC Name5-(2-methylpropanoyl)-1-prop-2-ynyl-3H-indol-2-one
SMILESC#CCN1C(=O)Cc2cc(C(=O)C(C)C)ccc21
InChIInChI=1S/C15H15NO2/c1-4-7-16-13-6-5-11(15(18)10(2)3)8-12(13)9-14(16)17/h1,5-6,8,10H,7,9H2,2-3H3
InChIKeyYBQQKQRZAULTSQ-UHFFFAOYSA-N
XLogP2.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropanoyl)-1-prop-2-ynyl-3H-indol-2-one?
The IUPAC name of 5-(2-methylpropanoyl)-1-prop-2-ynyl-3H-indol-2-one (CID 84758316) is 5-(2-methylpropanoyl)-1-prop-2-ynyl-3H-indol-2-one.
What is the SMILES notation for 5-(2-methylpropanoyl)-1-prop-2-ynyl-3H-indol-2-one?
The canonical SMILES for 5-(2-methylpropanoyl)-1-prop-2-ynyl-3H-indol-2-one is C#CCN1C(=O)Cc2cc(C(=O)C(C)C)ccc21.
What is the InChIKey of 5-(2-methylpropanoyl)-1-prop-2-ynyl-3H-indol-2-one?
The InChIKey is YBQQKQRZAULTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2/c1-4-7-16-13-6-5-11(15(18)10(2)3)8-12(13)9-14(16)17/h1,5-6,8,10H,7,9H2,2-3H3.
What are the key properties of 5-(2-methylpropanoyl)-1-prop-2-ynyl-3H-indol-2-one?
5-(2-methylpropanoyl)-1-prop-2-ynyl-3H-indol-2-one has a molecular weight of 241.29 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropanoyl)-1-prop-2-ynyl-3H-indol-2-one is sourced from PubChem (CID 84758316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).