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

C12H12N2O3 — CID 10105331

IUPAC5-(aziridin-1-yl)-3-(hydroxymethyl)-1-methylindole-4,7-dione
SMILESCn1cc(CO)c2c1C(=O)C=C(N1CC1)C2=O
InChIInChI=1S/C12H12N2O3/c1-13-5-7(6-15)10-11(13)9(16)4-8(12(10)17)14-2-3-14/h4-5,15H,2-3,6H2,1H3
InChIKeyUSDGEBQRMOVMBD-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.10
Rot. Bonds2

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

5-(aziridin-1-yl)-3-(hydroxymethyl)-1-methylindole-4,7-dione (PubChem CID 10105331) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 5-(aziridin-1-yl)-3-(hydroxymethyl)-1-methylindole-4,7-dione.

Molecular Properties

Compound Name5-(aziridin-1-yl)-3-(hydroxymethyl)-1-methylindole-4,7-dione
PubChem CID10105331
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name5-(aziridin-1-yl)-3-(hydroxymethyl)-1-methylindole-4,7-dione
SMILESCn1cc(CO)c2c1C(=O)C=C(N1CC1)C2=O
InChIInChI=1S/C12H12N2O3/c1-13-5-7(6-15)10-11(13)9(16)4-8(12(10)17)14-2-3-14/h4-5,15H,2-3,6H2,1H3
InChIKeyUSDGEBQRMOVMBD-UHFFFAOYSA-N
XLogP0.10
TPSA62.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.10
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-methylindole-4,7-dione?
The IUPAC name of 5-(aziridin-1-yl)-3-(hydroxymethyl)-1-methylindole-4,7-dione (CID 10105331) is 5-(aziridin-1-yl)-3-(hydroxymethyl)-1-methylindole-4,7-dione.
What is the SMILES notation for 5-(aziridin-1-yl)-3-(hydroxymethyl)-1-methylindole-4,7-dione?
The canonical SMILES for 5-(aziridin-1-yl)-3-(hydroxymethyl)-1-methylindole-4,7-dione is Cn1cc(CO)c2c1C(=O)C=C(N1CC1)C2=O.
What is the InChIKey of 5-(aziridin-1-yl)-3-(hydroxymethyl)-1-methylindole-4,7-dione?
The InChIKey is USDGEBQRMOVMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-13-5-7(6-15)10-11(13)9(16)4-8(12(10)17)14-2-3-14/h4-5,15H,2-3,6H2,1H3.
What are the key properties of 5-(aziridin-1-yl)-3-(hydroxymethyl)-1-methylindole-4,7-dione?
5-(aziridin-1-yl)-3-(hydroxymethyl)-1-methylindole-4,7-dione has a molecular weight of 232.24 g/mol, XLogP of 0.10, 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-methylindole-4,7-dione is sourced from PubChem (CID 10105331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).