[5-(aziridin-1-yl)-1-methyl-4,7-dioxoindol-3-yl]methyl carbamate

C13H13N3O4 — CID 10802335

IUPAC[5-(aziridin-1-yl)-1-methyl-4,7-dioxoindol-3-yl]methyl carbamate
SMILESCn1cc(COC(N)=O)c2c1C(=O)C=C(N1CC1)C2=O
InChIInChI=1S/C13H13N3O4/c1-15-5-7(6-20-13(14)19)10-11(15)9(17)4-8(12(10)18)16-2-3-16/h4-5H,2-3,6H2,1H3,(H2,14,19)
InChIKeyCHAXEBHULRVASI-UHFFFAOYSA-N
MW275.26 g/mol
LogP0.20
Rot. Bonds3

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

[5-(aziridin-1-yl)-1-methyl-4,7-dioxoindol-3-yl]methyl carbamate (PubChem CID 10802335) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is [5-(aziridin-1-yl)-1-methyl-4,7-dioxoindol-3-yl]methyl carbamate.

Molecular Properties

Compound Name[5-(aziridin-1-yl)-1-methyl-4,7-dioxoindol-3-yl]methyl carbamate
PubChem CID10802335
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name[5-(aziridin-1-yl)-1-methyl-4,7-dioxoindol-3-yl]methyl carbamate
SMILESCn1cc(COC(N)=O)c2c1C(=O)C=C(N1CC1)C2=O
InChIInChI=1S/C13H13N3O4/c1-15-5-7(6-20-13(14)19)10-11(15)9(17)4-8(12(10)18)16-2-3-16/h4-5H,2-3,6H2,1H3,(H2,14,19)
InChIKeyCHAXEBHULRVASI-UHFFFAOYSA-N
XLogP0.20
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 50.20
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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Related Compounds

5-Aziridinyl-3-hydroxymethyl-1-methylindole-4,7-dione
CID 10105331
23-(Hydroxymethyl)-5-(2-methylaziridin-1-yl)-1-methylindole-4,7-dione
CID 10610417
[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
[1-Methyl-5-(2-methylaziridin-1-yl)-4,7-dioxo-2-propan-2-ylindol-3-yl]methyl carbamate
CID 10735253
(5-Methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl carbamate
CID 10849179
3-Acetoxymethyl-1-methyl-5-methoxyindole-4,7-dione
CID 404937
[6-(aziridin-1-yl)-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]methyl carbamate
CID 10424929
[1,2-Dimethyl-5-(2-methylaziridin-1-yl)-4,7-dioxoindol-3-yl]methyl carbamate
CID 10447694
(5-Methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl carbamate
CID 10468767
[6-(2-methylaziridin-1-yl)-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]methyl carbamate
CID 11723210
[5-(Aziridin-1-yl)-1,2-dimethyl-4,7-dioxoindol-3-yl]methyl carbamate
CID 11778897

Frequently Asked Questions

What is the IUPAC name of [5-(aziridin-1-yl)-1-methyl-4,7-dioxoindol-3-yl]methyl carbamate?
The IUPAC name of [5-(aziridin-1-yl)-1-methyl-4,7-dioxoindol-3-yl]methyl carbamate (CID 10802335) is [5-(aziridin-1-yl)-1-methyl-4,7-dioxoindol-3-yl]methyl carbamate.
What is the SMILES notation for [5-(aziridin-1-yl)-1-methyl-4,7-dioxoindol-3-yl]methyl carbamate?
The canonical SMILES for [5-(aziridin-1-yl)-1-methyl-4,7-dioxoindol-3-yl]methyl carbamate is Cn1cc(COC(N)=O)c2c1C(=O)C=C(N1CC1)C2=O.
What is the InChIKey of [5-(aziridin-1-yl)-1-methyl-4,7-dioxoindol-3-yl]methyl carbamate?
The InChIKey is CHAXEBHULRVASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-15-5-7(6-20-13(14)19)10-11(15)9(17)4-8(12(10)18)16-2-3-16/h4-5H,2-3,6H2,1H3,(H2,14,19).
What are the key properties of [5-(aziridin-1-yl)-1-methyl-4,7-dioxoindol-3-yl]methyl carbamate?
[5-(aziridin-1-yl)-1-methyl-4,7-dioxoindol-3-yl]methyl carbamate has a molecular weight of 275.26 g/mol, XLogP of 0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(aziridin-1-yl)-1-methyl-4,7-dioxoindol-3-yl]methyl carbamate is sourced from PubChem (CID 10802335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).