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

C13H14N2O4 — CID 11821404

IUPAC5-(aziridin-1-yl)-2,3-bis(hydroxymethyl)-1-methylindole-4,7-dione
SMILESCn1c(CO)c(CO)c2c1C(=O)C=C(N1CC1)C2=O
InChIInChI=1S/C13H14N2O4/c1-14-9(6-17)7(5-16)11-12(14)10(18)4-8(13(11)19)15-2-3-15/h4,16-17H,2-3,5-6H2,1H3
InChIKeyLARXOTLQLKRKCF-UHFFFAOYSA-N
MW262.26 g/mol
LogP-0.41
Rot. Bonds3

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

5-(aziridin-1-yl)-2,3-bis(hydroxymethyl)-1-methylindole-4,7-dione (PubChem CID 11821404) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 5-(aziridin-1-yl)-2,3-bis(hydroxymethyl)-1-methylindole-4,7-dione.

Molecular Properties

Compound Name5-(aziridin-1-yl)-2,3-bis(hydroxymethyl)-1-methylindole-4,7-dione
PubChem CID11821404
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name5-(aziridin-1-yl)-2,3-bis(hydroxymethyl)-1-methylindole-4,7-dione
SMILESCn1c(CO)c(CO)c2c1C(=O)C=C(N1CC1)C2=O
InChIInChI=1S/C13H14N2O4/c1-14-9(6-17)7(5-16)11-12(14)10(18)4-8(13(11)19)15-2-3-15/h4,16-17H,2-3,5-6H2,1H3
InChIKeyLARXOTLQLKRKCF-UHFFFAOYSA-N
XLogP-0.41
TPSA82.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-2,3-bis(hydroxymethyl)-1-methylindole-4,7-dione?
The IUPAC name of 5-(aziridin-1-yl)-2,3-bis(hydroxymethyl)-1-methylindole-4,7-dione (CID 11821404) is 5-(aziridin-1-yl)-2,3-bis(hydroxymethyl)-1-methylindole-4,7-dione.
What is the SMILES notation for 5-(aziridin-1-yl)-2,3-bis(hydroxymethyl)-1-methylindole-4,7-dione?
The canonical SMILES for 5-(aziridin-1-yl)-2,3-bis(hydroxymethyl)-1-methylindole-4,7-dione is Cn1c(CO)c(CO)c2c1C(=O)C=C(N1CC1)C2=O.
What is the InChIKey of 5-(aziridin-1-yl)-2,3-bis(hydroxymethyl)-1-methylindole-4,7-dione?
The InChIKey is LARXOTLQLKRKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-14-9(6-17)7(5-16)11-12(14)10(18)4-8(13(11)19)15-2-3-15/h4,16-17H,2-3,5-6H2,1H3.
What are the key properties of 5-(aziridin-1-yl)-2,3-bis(hydroxymethyl)-1-methylindole-4,7-dione?
5-(aziridin-1-yl)-2,3-bis(hydroxymethyl)-1-methylindole-4,7-dione has a molecular weight of 262.26 g/mol, XLogP of -0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aziridin-1-yl)-2,3-bis(hydroxymethyl)-1-methylindole-4,7-dione is sourced from PubChem (CID 11821404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).