3-(hydroxymethyl)-1-methyl-5-(2-methylaziridin-1-yl)indole-4,7-dione

C13H14N2O3 — CID 10610417

IUPAC3-(hydroxymethyl)-1-methyl-5-(2-methylaziridin-1-yl)indole-4,7-dione
SMILESCC1CN1C1=CC(=O)c2c(c(CO)cn2C)C1=O
InChIInChI=1S/C13H14N2O3/c1-7-4-15(7)9-3-10(17)12-11(13(9)18)8(6-16)5-14(12)2/h3,5,7,16H,4,6H2,1-2H3
InChIKeyJOCMROYVEUOFBY-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.48
Rot. Bonds2

About 3-(hydroxymethyl)-1-methyl-5-(2-methylaziridin-1-yl)indole-4,7-dione

3-(hydroxymethyl)-1-methyl-5-(2-methylaziridin-1-yl)indole-4,7-dione (PubChem CID 10610417) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-(hydroxymethyl)-1-methyl-5-(2-methylaziridin-1-yl)indole-4,7-dione.

Molecular Properties

Compound Name3-(hydroxymethyl)-1-methyl-5-(2-methylaziridin-1-yl)indole-4,7-dione
PubChem CID10610417
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name3-(hydroxymethyl)-1-methyl-5-(2-methylaziridin-1-yl)indole-4,7-dione
SMILESCC1CN1C1=CC(=O)c2c(c(CO)cn2C)C1=O
InChIInChI=1S/C13H14N2O3/c1-7-4-15(7)9-3-10(17)12-11(13(9)18)8(6-16)5-14(12)2/h3,5,7,16H,4,6H2,1-2H3
InChIKeyJOCMROYVEUOFBY-UHFFFAOYSA-N
XLogP0.48
TPSA62.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-1-methyl-5-(2-methylaziridin-1-yl)indole-4,7-dione?
The IUPAC name of 3-(hydroxymethyl)-1-methyl-5-(2-methylaziridin-1-yl)indole-4,7-dione (CID 10610417) is 3-(hydroxymethyl)-1-methyl-5-(2-methylaziridin-1-yl)indole-4,7-dione.
What is the SMILES notation for 3-(hydroxymethyl)-1-methyl-5-(2-methylaziridin-1-yl)indole-4,7-dione?
The canonical SMILES for 3-(hydroxymethyl)-1-methyl-5-(2-methylaziridin-1-yl)indole-4,7-dione is CC1CN1C1=CC(=O)c2c(c(CO)cn2C)C1=O.
What is the InChIKey of 3-(hydroxymethyl)-1-methyl-5-(2-methylaziridin-1-yl)indole-4,7-dione?
The InChIKey is JOCMROYVEUOFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-7-4-15(7)9-3-10(17)12-11(13(9)18)8(6-16)5-14(12)2/h3,5,7,16H,4,6H2,1-2H3.
What are the key properties of 3-(hydroxymethyl)-1-methyl-5-(2-methylaziridin-1-yl)indole-4,7-dione?
3-(hydroxymethyl)-1-methyl-5-(2-methylaziridin-1-yl)indole-4,7-dione has a molecular weight of 246.27 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-1-methyl-5-(2-methylaziridin-1-yl)indole-4,7-dione is sourced from PubChem (CID 10610417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).