1-(1,3-dimethylindol-2-yl)butan-1-one

C14H17NO — CID 874753

IUPAC1-(1,3-dimethylindol-2-yl)butan-1-one
SMILESCCCC(=O)c1c(C)c2ccccc2n1C
InChIInChI=1S/C14H17NO/c1-4-7-13(16)14-10(2)11-8-5-6-9-12(11)15(14)3/h5-6,8-9H,4,7H2,1-3H3
InChIKeyYZMGXJDSFNZAGK-UHFFFAOYSA-N
MW215.30 g/mol
LogP3.47
Rot. Bonds3

About 1-(1,3-dimethylindol-2-yl)butan-1-one

1-(1,3-dimethylindol-2-yl)butan-1-one (PubChem CID 874753) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 1-(1,3-dimethylindol-2-yl)butan-1-one.

Molecular Properties

Compound Name1-(1,3-dimethylindol-2-yl)butan-1-one
PubChem CID874753
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name1-(1,3-dimethylindol-2-yl)butan-1-one
SMILESCCCC(=O)c1c(C)c2ccccc2n1C
InChIInChI=1S/C14H17NO/c1-4-7-13(16)14-10(2)11-8-5-6-9-12(11)15(14)3/h5-6,8-9H,4,7H2,1-3H3
InChIKeyYZMGXJDSFNZAGK-UHFFFAOYSA-N
XLogP3.47
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethylindol-2-yl)butan-1-one?
The IUPAC name of 1-(1,3-dimethylindol-2-yl)butan-1-one (CID 874753) is 1-(1,3-dimethylindol-2-yl)butan-1-one.
What is the SMILES notation for 1-(1,3-dimethylindol-2-yl)butan-1-one?
The canonical SMILES for 1-(1,3-dimethylindol-2-yl)butan-1-one is CCCC(=O)c1c(C)c2ccccc2n1C.
What is the InChIKey of 1-(1,3-dimethylindol-2-yl)butan-1-one?
The InChIKey is YZMGXJDSFNZAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO/c1-4-7-13(16)14-10(2)11-8-5-6-9-12(11)15(14)3/h5-6,8-9H,4,7H2,1-3H3.
What are the key properties of 1-(1,3-dimethylindol-2-yl)butan-1-one?
1-(1,3-dimethylindol-2-yl)butan-1-one has a molecular weight of 215.30 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethylindol-2-yl)butan-1-one is sourced from PubChem (CID 874753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).