5-(aziridin-1-yl)-3-(hydroxymethyl)-1,2-dimethylindole-4,7-dione

C13H14N2O3 — CID 10198773

IUPAC5-(aziridin-1-yl)-3-(hydroxymethyl)-1,2-dimethylindole-4,7-dione
SMILESCc1c(CO)c2c(n1C)C(=O)C=C(N1CC1)C2=O
InChIInChI=1S/C13H14N2O3/c1-7-8(6-16)11-12(14(7)2)10(17)5-9(13(11)18)15-3-4-15/h5,16H,3-4,6H2,1-2H3
InChIKeyLDSQXGIATHPLNJ-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.40
Rot. Bonds2

About 5-(aziridin-1-yl)-3-(hydroxymethyl)-1,2-dimethylindole-4,7-dione

5-(aziridin-1-yl)-3-(hydroxymethyl)-1,2-dimethylindole-4,7-dione (PubChem CID 10198773) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 5-(aziridin-1-yl)-3-(hydroxymethyl)-1,2-dimethylindole-4,7-dione.

Molecular Properties

Compound Name5-(aziridin-1-yl)-3-(hydroxymethyl)-1,2-dimethylindole-4,7-dione
PubChem CID10198773
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name5-(aziridin-1-yl)-3-(hydroxymethyl)-1,2-dimethylindole-4,7-dione
SMILESCc1c(CO)c2c(n1C)C(=O)C=C(N1CC1)C2=O
InChIInChI=1S/C13H14N2O3/c1-7-8(6-16)11-12(14(7)2)10(17)5-9(13(11)18)15-3-4-15/h5,16H,3-4,6H2,1-2H3
InChIKeyLDSQXGIATHPLNJ-UHFFFAOYSA-N
XLogP0.40
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 ≤ 50.40
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 5-(aziridin-1-yl)-3-(hydroxymethyl)-1,2-dimethylindole-4,7-dione?
The IUPAC name of 5-(aziridin-1-yl)-3-(hydroxymethyl)-1,2-dimethylindole-4,7-dione (CID 10198773) is 5-(aziridin-1-yl)-3-(hydroxymethyl)-1,2-dimethylindole-4,7-dione.
What is the SMILES notation for 5-(aziridin-1-yl)-3-(hydroxymethyl)-1,2-dimethylindole-4,7-dione?
The canonical SMILES for 5-(aziridin-1-yl)-3-(hydroxymethyl)-1,2-dimethylindole-4,7-dione is Cc1c(CO)c2c(n1C)C(=O)C=C(N1CC1)C2=O.
What is the InChIKey of 5-(aziridin-1-yl)-3-(hydroxymethyl)-1,2-dimethylindole-4,7-dione?
The InChIKey is LDSQXGIATHPLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-7-8(6-16)11-12(14(7)2)10(17)5-9(13(11)18)15-3-4-15/h5,16H,3-4,6H2,1-2H3.
What are the key properties of 5-(aziridin-1-yl)-3-(hydroxymethyl)-1,2-dimethylindole-4,7-dione?
5-(aziridin-1-yl)-3-(hydroxymethyl)-1,2-dimethylindole-4,7-dione has a molecular weight of 246.27 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aziridin-1-yl)-3-(hydroxymethyl)-1,2-dimethylindole-4,7-dione is sourced from PubChem (CID 10198773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).