methyl 5-(aziridin-1-yl)-2-cyclopropyl-1-methyl-4,7-dioxoindole-3-carboxylate

C16H16N2O4 — CID 10685606

IUPACmethyl 5-(aziridin-1-yl)-2-cyclopropyl-1-methyl-4,7-dioxoindole-3-carboxylate
SMILESCOC(=O)c1c2c(n(C)c1C1CC1)C(=O)C=C(N1CC1)C2=O
InChIInChI=1S/C16H16N2O4/c1-17-13(8-3-4-8)12(16(21)22-2)11-14(17)10(19)7-9(15(11)20)18-5-6-18/h7-8H,3-6H2,1-2H3
InChIKeyPVWJTYJLZRANQK-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.27
Rot. Bonds3

About methyl 5-(aziridin-1-yl)-2-cyclopropyl-1-methyl-4,7-dioxoindole-3-carboxylate

methyl 5-(aziridin-1-yl)-2-cyclopropyl-1-methyl-4,7-dioxoindole-3-carboxylate (PubChem CID 10685606) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is methyl 5-(aziridin-1-yl)-2-cyclopropyl-1-methyl-4,7-dioxoindole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(aziridin-1-yl)-2-cyclopropyl-1-methyl-4,7-dioxoindole-3-carboxylate
PubChem CID10685606
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Namemethyl 5-(aziridin-1-yl)-2-cyclopropyl-1-methyl-4,7-dioxoindole-3-carboxylate
SMILESCOC(=O)c1c2c(n(C)c1C1CC1)C(=O)C=C(N1CC1)C2=O
InChIInChI=1S/C16H16N2O4/c1-17-13(8-3-4-8)12(16(21)22-2)11-14(17)10(19)7-9(15(11)20)18-5-6-18/h7-8H,3-6H2,1-2H3
InChIKeyPVWJTYJLZRANQK-UHFFFAOYSA-N
XLogP1.27
TPSA68.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.27
H-Bond Donors ≤ 50
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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Related Compounds

Apaziquone
CID 5813717
3-(Hydroxymethyl)-1,2-dimethyl-5-(2-methylaziridin-1-yl)indole-4,7-dione
CID 9816645
5-(Aziridin-1-yl)-3-(hydroxymethyl)-1,2-dimethylindole-4,7-dione
CID 10198773
(5-Methoxy-1-methyl-4,7-dioxo-2-propan-2-ylindol-3-yl)methyl carbamate
CID 10518718
(2-Cyclopropyl-5-methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl benzoate
CID 10546783
[2-Cyclopropyl-1-methyl-5-(2-methylaziridin-1-yl)-4,7-dioxoindol-3-yl]methyl carbamate
CID 10640077
[5-(Aziridin-1-yl)-2-cyclopropyl-1-methyl-4,7-dioxoindol-3-yl]methyl carbamate
CID 10663137
5-(Aziridin-1-yl)-3-(hydroxymethyl)-1-methyl-2-propan-2-ylindole-4,7-dione
CID 10731037
[1-Methyl-5-(2-methylaziridin-1-yl)-4,7-dioxo-2-propan-2-ylindol-3-yl]methyl carbamate
CID 10735253
5-(Aziridin-1-yl)-2-cyclopropyl-3-(hydroxymethyl)-1-methylindole-4,7-dione
CID 10802127
5-(Aziridin-1-yl)-2-cyclohexyl-3-(hydroxymethyl)-1-methylindole-4,7-dione
CID 10852760
ethyl 3-(acetyloxymethyl)-5-(aziridin-1-yl)-4,7-dioxo-1H-indole-2-carboxylate
CID 10991185

Frequently Asked Questions

What is the IUPAC name of methyl 5-(aziridin-1-yl)-2-cyclopropyl-1-methyl-4,7-dioxoindole-3-carboxylate?
The IUPAC name of methyl 5-(aziridin-1-yl)-2-cyclopropyl-1-methyl-4,7-dioxoindole-3-carboxylate (CID 10685606) is methyl 5-(aziridin-1-yl)-2-cyclopropyl-1-methyl-4,7-dioxoindole-3-carboxylate.
What is the SMILES notation for methyl 5-(aziridin-1-yl)-2-cyclopropyl-1-methyl-4,7-dioxoindole-3-carboxylate?
The canonical SMILES for methyl 5-(aziridin-1-yl)-2-cyclopropyl-1-methyl-4,7-dioxoindole-3-carboxylate is COC(=O)c1c2c(n(C)c1C1CC1)C(=O)C=C(N1CC1)C2=O.
What is the InChIKey of methyl 5-(aziridin-1-yl)-2-cyclopropyl-1-methyl-4,7-dioxoindole-3-carboxylate?
The InChIKey is PVWJTYJLZRANQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-17-13(8-3-4-8)12(16(21)22-2)11-14(17)10(19)7-9(15(11)20)18-5-6-18/h7-8H,3-6H2,1-2H3.
What are the key properties of methyl 5-(aziridin-1-yl)-2-cyclopropyl-1-methyl-4,7-dioxoindole-3-carboxylate?
methyl 5-(aziridin-1-yl)-2-cyclopropyl-1-methyl-4,7-dioxoindole-3-carboxylate has a molecular weight of 300.31 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(aziridin-1-yl)-2-cyclopropyl-1-methyl-4,7-dioxoindole-3-carboxylate is sourced from PubChem (CID 10685606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).