(3E)-3-(3-methylbut-2-enylidene)-1H-indol-2-one

C13H13NO — CID 5319526

IUPAC(3E)-3-(3-methylbut-2-enylidene)-1H-indol-2-one
SMILESCC(C)=C/C=C1/C(=O)Nc2ccccc21
InChIInChI=1S/C13H13NO/c1-9(2)7-8-11-10-5-3-4-6-12(10)14-13(11)15/h3-8H,1-2H3,(H,14,15)/b11-8+
InChIKeyQZLGVPXIVRIGBA-DHZHZOJOSA-N
MW199.25 g/mol
LogP2.99
Rot. Bonds1

About (3E)-3-(3-methylbut-2-enylidene)-1H-indol-2-one

(3E)-3-(3-methylbut-2-enylidene)-1H-indol-2-one (PubChem CID 5319526) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is (3E)-3-(3-methylbut-2-enylidene)-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-(3-methylbut-2-enylidene)-1H-indol-2-one
PubChem CID5319526
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name(3E)-3-(3-methylbut-2-enylidene)-1H-indol-2-one
SMILESCC(C)=C/C=C1/C(=O)Nc2ccccc21
InChIInChI=1S/C13H13NO/c1-9(2)7-8-11-10-5-3-4-6-12(10)14-13(11)15/h3-8H,1-2H3,(H,14,15)/b11-8+
InChIKeyQZLGVPXIVRIGBA-DHZHZOJOSA-N
XLogP2.99
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(3-methylbut-2-enylidene)-1H-indol-2-one?
The IUPAC name of (3E)-3-(3-methylbut-2-enylidene)-1H-indol-2-one (CID 5319526) is (3E)-3-(3-methylbut-2-enylidene)-1H-indol-2-one.
What is the SMILES notation for (3E)-3-(3-methylbut-2-enylidene)-1H-indol-2-one?
The canonical SMILES for (3E)-3-(3-methylbut-2-enylidene)-1H-indol-2-one is CC(C)=C/C=C1/C(=O)Nc2ccccc21.
What is the InChIKey of (3E)-3-(3-methylbut-2-enylidene)-1H-indol-2-one?
The InChIKey is QZLGVPXIVRIGBA-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H13NO/c1-9(2)7-8-11-10-5-3-4-6-12(10)14-13(11)15/h3-8H,1-2H3,(H,14,15)/b11-8+.
What are the key properties of (3E)-3-(3-methylbut-2-enylidene)-1H-indol-2-one?
(3E)-3-(3-methylbut-2-enylidene)-1H-indol-2-one has a molecular weight of 199.25 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(3-methylbut-2-enylidene)-1H-indol-2-one is sourced from PubChem (CID 5319526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).