1-(2-hydroxypropyl)-4,6-dimethylindole-2,3-dione

C13H15NO3 — CID 61355445

IUPAC1-(2-hydroxypropyl)-4,6-dimethylindole-2,3-dione
SMILESCc1cc(C)c2c(c1)N(CC(C)O)C(=O)C2=O
InChIInChI=1S/C13H15NO3/c1-7-4-8(2)11-10(5-7)14(6-9(3)15)13(17)12(11)16/h4-5,9,15H,6H2,1-3H3
InChIKeyRUIZBQDNIPMPFJ-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.21
Rot. Bonds2

About 1-(2-hydroxypropyl)-4,6-dimethylindole-2,3-dione

1-(2-hydroxypropyl)-4,6-dimethylindole-2,3-dione (PubChem CID 61355445) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 1-(2-hydroxypropyl)-4,6-dimethylindole-2,3-dione.

Molecular Properties

Compound Name1-(2-hydroxypropyl)-4,6-dimethylindole-2,3-dione
PubChem CID61355445
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name1-(2-hydroxypropyl)-4,6-dimethylindole-2,3-dione
SMILESCc1cc(C)c2c(c1)N(CC(C)O)C(=O)C2=O
InChIInChI=1S/C13H15NO3/c1-7-4-8(2)11-10(5-7)14(6-9(3)15)13(17)12(11)16/h4-5,9,15H,6H2,1-3H3
InChIKeyRUIZBQDNIPMPFJ-UHFFFAOYSA-N
XLogP1.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-hydroxypropyl)-4,6-dimethylindole-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

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxypropyl)-4,6-dimethylindole-2,3-dione?
The IUPAC name of 1-(2-hydroxypropyl)-4,6-dimethylindole-2,3-dione (CID 61355445) is 1-(2-hydroxypropyl)-4,6-dimethylindole-2,3-dione.
What is the SMILES notation for 1-(2-hydroxypropyl)-4,6-dimethylindole-2,3-dione?
The canonical SMILES for 1-(2-hydroxypropyl)-4,6-dimethylindole-2,3-dione is Cc1cc(C)c2c(c1)N(CC(C)O)C(=O)C2=O.
What is the InChIKey of 1-(2-hydroxypropyl)-4,6-dimethylindole-2,3-dione?
The InChIKey is RUIZBQDNIPMPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-7-4-8(2)11-10(5-7)14(6-9(3)15)13(17)12(11)16/h4-5,9,15H,6H2,1-3H3.
What are the key properties of 1-(2-hydroxypropyl)-4,6-dimethylindole-2,3-dione?
1-(2-hydroxypropyl)-4,6-dimethylindole-2,3-dione has a molecular weight of 233.27 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxypropyl)-4,6-dimethylindole-2,3-dione is sourced from PubChem (CID 61355445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).