5-butyl-1-methylindole-2,3-dione

C13H15NO2 — CID 154104491

IUPAC5-butyl-1-methylindole-2,3-dione
SMILESCCCCc1ccc2c(c1)C(=O)C(=O)N2C
InChIInChI=1S/C13H15NO2/c1-3-4-5-9-6-7-11-10(8-9)12(15)13(16)14(11)2/h6-8H,3-5H2,1-2H3
InChIKeyMYJLBCQIEGBUHX-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.19
Rot. Bonds3

About 5-butyl-1-methylindole-2,3-dione

5-butyl-1-methylindole-2,3-dione (PubChem CID 154104491) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 5-butyl-1-methylindole-2,3-dione.

Molecular Properties

Compound Name5-butyl-1-methylindole-2,3-dione
PubChem CID154104491
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name5-butyl-1-methylindole-2,3-dione
SMILESCCCCc1ccc2c(c1)C(=O)C(=O)N2C
InChIInChI=1S/C13H15NO2/c1-3-4-5-9-6-7-11-10(8-9)12(15)13(16)14(11)2/h6-8H,3-5H2,1-2H3
InChIKeyMYJLBCQIEGBUHX-UHFFFAOYSA-N
XLogP2.19
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-butyl-1-methylindole-2,3-dione 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

4-butyl-2-(5-butyl-2-nitrosophenyl)-1-nitrosobenzene
CID 121286154
2-octylanthracene-9,10-dione
CID 141254876
5-fluoro-1-heptylindole-2,3-dione
CID 43129613
6-hexyl-1,2,3,4-tetrahydroanthracene-9,10-dione
CID 57083921
N-[(3S)-1,5-dibutyl-2-oxo-3H-indol-3-yl]acetamide
CID 9178813
5-hexyl-2-(2-methylpropyl)isoindole-1,3-dione
CID 91233618
5-ethyl-1-[2-(ethylamino)ethyl]indole-2,3-dione
CID 61388464
3,9-dihexyl-12,14-dihydropentacene-5,7-dione
CID 23586534
6-butyl-3-methyl-1,3-benzothiazol-2-one
CID 19913098
1-heptyl-5-methoxyindole-2,3-dione
CID 61354808
3-(2-butyl-1,3-dioxoisoindol-5-yl)propanoic acid
CID 58822045
1-[(4-butoxyphenyl)methyl]-5-methylindole-2,3-dione
CID 4275201

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-methylindole-2,3-dione?
The IUPAC name of 5-butyl-1-methylindole-2,3-dione (CID 154104491) is 5-butyl-1-methylindole-2,3-dione.
What is the SMILES notation for 5-butyl-1-methylindole-2,3-dione?
The canonical SMILES for 5-butyl-1-methylindole-2,3-dione is CCCCc1ccc2c(c1)C(=O)C(=O)N2C.
What is the InChIKey of 5-butyl-1-methylindole-2,3-dione?
The InChIKey is MYJLBCQIEGBUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-3-4-5-9-6-7-11-10(8-9)12(15)13(16)14(11)2/h6-8H,3-5H2,1-2H3.
What are the key properties of 5-butyl-1-methylindole-2,3-dione?
5-butyl-1-methylindole-2,3-dione has a molecular weight of 217.27 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-methylindole-2,3-dione is sourced from PubChem (CID 154104491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).