3-methyl-1-(1-methylindol-2-yl)but-2-en-1-one

C14H15NO — CID 14418554

IUPAC3-methyl-1-(1-methylindol-2-yl)but-2-en-1-one
SMILESCC(C)=CC(=O)c1cc2ccccc2n1C
InChIInChI=1S/C14H15NO/c1-10(2)8-14(16)13-9-11-6-4-5-7-12(11)15(13)3/h4-9H,1-3H3
InChIKeyIYDDMPGXEJBDFO-UHFFFAOYSA-N
MW213.28 g/mol
LogP3.33
Rot. Bonds2

About 3-methyl-1-(1-methylindol-2-yl)but-2-en-1-one

3-methyl-1-(1-methylindol-2-yl)but-2-en-1-one (PubChem CID 14418554) has the molecular formula C14H15NO and a molecular weight of 213.28 g/mol. Its IUPAC name is 3-methyl-1-(1-methylindol-2-yl)but-2-en-1-one.

Molecular Properties

Compound Name3-methyl-1-(1-methylindol-2-yl)but-2-en-1-one
PubChem CID14418554
Molecular FormulaC14H15NO
Molecular Weight213.28 g/mol
Exact Mass213.12
IUPAC Name3-methyl-1-(1-methylindol-2-yl)but-2-en-1-one
SMILESCC(C)=CC(=O)c1cc2ccccc2n1C
InChIInChI=1S/C14H15NO/c1-10(2)8-14(16)13-9-11-6-4-5-7-12(11)15(13)3/h4-9H,1-3H3
InChIKeyIYDDMPGXEJBDFO-UHFFFAOYSA-N
XLogP3.33
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-methyl-1-(1-methylindol-2-yl)but-2-en-1-one?
The IUPAC name of 3-methyl-1-(1-methylindol-2-yl)but-2-en-1-one (CID 14418554) is 3-methyl-1-(1-methylindol-2-yl)but-2-en-1-one.
What is the SMILES notation for 3-methyl-1-(1-methylindol-2-yl)but-2-en-1-one?
The canonical SMILES for 3-methyl-1-(1-methylindol-2-yl)but-2-en-1-one is CC(C)=CC(=O)c1cc2ccccc2n1C.
What is the InChIKey of 3-methyl-1-(1-methylindol-2-yl)but-2-en-1-one?
The InChIKey is IYDDMPGXEJBDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO/c1-10(2)8-14(16)13-9-11-6-4-5-7-12(11)15(13)3/h4-9H,1-3H3.
What are the key properties of 3-methyl-1-(1-methylindol-2-yl)but-2-en-1-one?
3-methyl-1-(1-methylindol-2-yl)but-2-en-1-one has a molecular weight of 213.28 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1-methylindol-2-yl)but-2-en-1-one is sourced from PubChem (CID 14418554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).