[1,2-dimethyl-5-(2-methylaziridin-1-yl)-4,7-dioxoindol-3-yl]methyl carbamate

C15H17N3O4 — CID 10447694

IUPAC[1,2-dimethyl-5-(2-methylaziridin-1-yl)-4,7-dioxoindol-3-yl]methyl carbamate
SMILESCc1c(COC(N)=O)c2c(n1C)C(=O)C=C(N1CC1C)C2=O
InChIInChI=1S/C15H17N3O4/c1-7-5-18(7)10-4-11(19)13-12(14(10)20)9(6-22-15(16)21)8(2)17(13)3/h4,7H,5-6H2,1-3H3,(H2,16,21)
InChIKeyVIJXYFZBXWIWQT-UHFFFAOYSA-N
MW303.32 g/mol
LogP0.90
Rot. Bonds3

About [1,2-dimethyl-5-(2-methylaziridin-1-yl)-4,7-dioxoindol-3-yl]methyl carbamate

[1,2-dimethyl-5-(2-methylaziridin-1-yl)-4,7-dioxoindol-3-yl]methyl carbamate (PubChem CID 10447694) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is [1,2-dimethyl-5-(2-methylaziridin-1-yl)-4,7-dioxoindol-3-yl]methyl carbamate.

Molecular Properties

Compound Name[1,2-dimethyl-5-(2-methylaziridin-1-yl)-4,7-dioxoindol-3-yl]methyl carbamate
PubChem CID10447694
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name[1,2-dimethyl-5-(2-methylaziridin-1-yl)-4,7-dioxoindol-3-yl]methyl carbamate
SMILESCc1c(COC(N)=O)c2c(n1C)C(=O)C=C(N1CC1C)C2=O
InChIInChI=1S/C15H17N3O4/c1-7-5-18(7)10-4-11(19)13-12(14(10)20)9(6-22-15(16)21)8(2)17(13)3/h4,7H,5-6H2,1-3H3,(H2,16,21)
InChIKeyVIJXYFZBXWIWQT-UHFFFAOYSA-N
XLogP0.90
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 50.90
H-Bond Donors ≤ 51
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 [1,2-dimethyl-5-(2-methylaziridin-1-yl)-4,7-dioxoindol-3-yl]methyl carbamate?
The IUPAC name of [1,2-dimethyl-5-(2-methylaziridin-1-yl)-4,7-dioxoindol-3-yl]methyl carbamate (CID 10447694) is [1,2-dimethyl-5-(2-methylaziridin-1-yl)-4,7-dioxoindol-3-yl]methyl carbamate.
What is the SMILES notation for [1,2-dimethyl-5-(2-methylaziridin-1-yl)-4,7-dioxoindol-3-yl]methyl carbamate?
The canonical SMILES for [1,2-dimethyl-5-(2-methylaziridin-1-yl)-4,7-dioxoindol-3-yl]methyl carbamate is Cc1c(COC(N)=O)c2c(n1C)C(=O)C=C(N1CC1C)C2=O.
What is the InChIKey of [1,2-dimethyl-5-(2-methylaziridin-1-yl)-4,7-dioxoindol-3-yl]methyl carbamate?
The InChIKey is VIJXYFZBXWIWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-7-5-18(7)10-4-11(19)13-12(14(10)20)9(6-22-15(16)21)8(2)17(13)3/h4,7H,5-6H2,1-3H3,(H2,16,21).
What are the key properties of [1,2-dimethyl-5-(2-methylaziridin-1-yl)-4,7-dioxoindol-3-yl]methyl carbamate?
[1,2-dimethyl-5-(2-methylaziridin-1-yl)-4,7-dioxoindol-3-yl]methyl carbamate has a molecular weight of 303.32 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2-dimethyl-5-(2-methylaziridin-1-yl)-4,7-dioxoindol-3-yl]methyl carbamate is sourced from PubChem (CID 10447694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).