3-(hydroxymethyl)-1,2,5-trimethylindole-4,7-dione

C12H13NO3 — CID 158762688

IUPAC3-(hydroxymethyl)-1,2,5-trimethylindole-4,7-dione
SMILESCC1=CC(=O)c2c(c(CO)c(C)n2C)C1=O
InChIInChI=1S/C12H13NO3/c1-6-4-9(15)11-10(12(6)16)8(5-14)7(2)13(11)3/h4,14H,5H2,1-3H3
InChIKeyZTULJZVZSBSKNA-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.15
Rot. Bonds1

About 3-(hydroxymethyl)-1,2,5-trimethylindole-4,7-dione

3-(hydroxymethyl)-1,2,5-trimethylindole-4,7-dione (PubChem CID 158762688) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-(hydroxymethyl)-1,2,5-trimethylindole-4,7-dione.

Molecular Properties

Compound Name3-(hydroxymethyl)-1,2,5-trimethylindole-4,7-dione
PubChem CID158762688
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name3-(hydroxymethyl)-1,2,5-trimethylindole-4,7-dione
SMILESCC1=CC(=O)c2c(c(CO)c(C)n2C)C1=O
InChIInChI=1S/C12H13NO3/c1-6-4-9(15)11-10(12(6)16)8(5-14)7(2)13(11)3/h4,14H,5H2,1-3H3
InChIKeyZTULJZVZSBSKNA-UHFFFAOYSA-N
XLogP1.15
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-1,2,5-trimethylindole-4,7-dione?
The IUPAC name of 3-(hydroxymethyl)-1,2,5-trimethylindole-4,7-dione (CID 158762688) is 3-(hydroxymethyl)-1,2,5-trimethylindole-4,7-dione.
What is the SMILES notation for 3-(hydroxymethyl)-1,2,5-trimethylindole-4,7-dione?
The canonical SMILES for 3-(hydroxymethyl)-1,2,5-trimethylindole-4,7-dione is CC1=CC(=O)c2c(c(CO)c(C)n2C)C1=O.
What is the InChIKey of 3-(hydroxymethyl)-1,2,5-trimethylindole-4,7-dione?
The InChIKey is ZTULJZVZSBSKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-6-4-9(15)11-10(12(6)16)8(5-14)7(2)13(11)3/h4,14H,5H2,1-3H3.
What are the key properties of 3-(hydroxymethyl)-1,2,5-trimethylindole-4,7-dione?
3-(hydroxymethyl)-1,2,5-trimethylindole-4,7-dione has a molecular weight of 219.24 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-1,2,5-trimethylindole-4,7-dione is sourced from PubChem (CID 158762688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).