4-(1,3-dimethylindol-2-yl)butan-2-one

C14H17NO — CID 14147978

IUPAC4-(1,3-dimethylindol-2-yl)butan-2-one
SMILESCC(=O)CCc1c(C)c2ccccc2n1C
InChIInChI=1S/C14H17NO/c1-10(16)8-9-13-11(2)12-6-4-5-7-14(12)15(13)3/h4-7H,8-9H2,1-3H3
InChIKeyGVWGLFIOAMGEBZ-UHFFFAOYSA-N
MW215.30 g/mol
LogP3.01
Rot. Bonds3

About 4-(1,3-dimethylindol-2-yl)butan-2-one

4-(1,3-dimethylindol-2-yl)butan-2-one (PubChem CID 14147978) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 4-(1,3-dimethylindol-2-yl)butan-2-one.

Molecular Properties

Compound Name4-(1,3-dimethylindol-2-yl)butan-2-one
PubChem CID14147978
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name4-(1,3-dimethylindol-2-yl)butan-2-one
SMILESCC(=O)CCc1c(C)c2ccccc2n1C
InChIInChI=1S/C14H17NO/c1-10(16)8-9-13-11(2)12-6-4-5-7-14(12)15(13)3/h4-7H,8-9H2,1-3H3
InChIKeyGVWGLFIOAMGEBZ-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(1,3-dimethylindol-2-yl)butan-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

Related Compounds

2-(methoxymethyl)-1,3-dimethylindole
CID 101050705
1,3-dimethyl-2-tridecylindole
CID 122371242
4-amino-5-(1,3-dimethylindol-2-yl)pentanoic acid
CID 107236470
5-[(1,3-dimethylindol-2-yl)methylamino]pentanamide
CID 106233704
4-(1,3-dimethylindol-2-yl)-N-methylbutan-2-amine
CID 107236533
3-[(1,3-dimethylindol-2-yl)methyl-ethylamino]butanoic acid
CID 107236506
3-[(1,3-dimethylindol-2-yl)methylamino]-N-propylpropanamide
CID 107235570
3-[(1,3-dimethylindol-2-yl)methylamino]-3-methylbutanamide
CID 106095875
2-[(1,3-dimethylindol-2-yl)methylamino]propane-1,3-diol
CID 107235824
methyl 1-methyl-2-propylindole-3-carboxylate
CID 102080307
N-[(1,3-dimethylindol-2-yl)methyl]-3-methylsulfinylpropan-1-amine
CID 107236223
N-[(1,3-dimethylindol-2-yl)methyl]-1-phenylmethanamine
CID 107234543

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dimethylindol-2-yl)butan-2-one?
The IUPAC name of 4-(1,3-dimethylindol-2-yl)butan-2-one (CID 14147978) is 4-(1,3-dimethylindol-2-yl)butan-2-one.
What is the SMILES notation for 4-(1,3-dimethylindol-2-yl)butan-2-one?
The canonical SMILES for 4-(1,3-dimethylindol-2-yl)butan-2-one is CC(=O)CCc1c(C)c2ccccc2n1C.
What is the InChIKey of 4-(1,3-dimethylindol-2-yl)butan-2-one?
The InChIKey is GVWGLFIOAMGEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO/c1-10(16)8-9-13-11(2)12-6-4-5-7-14(12)15(13)3/h4-7H,8-9H2,1-3H3.
What are the key properties of 4-(1,3-dimethylindol-2-yl)butan-2-one?
4-(1,3-dimethylindol-2-yl)butan-2-one has a molecular weight of 215.30 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dimethylindol-2-yl)butan-2-one is sourced from PubChem (CID 14147978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).