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

C14H15N3O4 — CID 11778897

IUPAC[5-(aziridin-1-yl)-1,2-dimethyl-4,7-dioxoindol-3-yl]methyl carbamate
SMILESCc1c(COC(N)=O)c2c(n1C)C(=O)C=C(N1CC1)C2=O
InChIInChI=1S/C14H15N3O4/c1-7-8(6-21-14(15)20)11-12(16(7)2)10(18)5-9(13(11)19)17-3-4-17/h5H,3-4,6H2,1-2H3,(H2,15,20)
InChIKeyGJGRIBCZGCDNLC-UHFFFAOYSA-N
MW289.29 g/mol
LogP0.51
Rot. Bonds3

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

[5-(aziridin-1-yl)-1,2-dimethyl-4,7-dioxoindol-3-yl]methyl carbamate (PubChem CID 11778897) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is [5-(aziridin-1-yl)-1,2-dimethyl-4,7-dioxoindol-3-yl]methyl carbamate.

Molecular Properties

Compound Name[5-(aziridin-1-yl)-1,2-dimethyl-4,7-dioxoindol-3-yl]methyl carbamate
PubChem CID11778897
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name[5-(aziridin-1-yl)-1,2-dimethyl-4,7-dioxoindol-3-yl]methyl carbamate
SMILESCc1c(COC(N)=O)c2c(n1C)C(=O)C=C(N1CC1)C2=O
InChIInChI=1S/C14H15N3O4/c1-7-8(6-21-14(15)20)11-12(16(7)2)10(18)5-9(13(11)19)17-3-4-17/h5H,3-4,6H2,1-2H3,(H2,15,20)
InChIKeyGJGRIBCZGCDNLC-UHFFFAOYSA-N
XLogP0.51
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 50.51
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 [5-(aziridin-1-yl)-1,2-dimethyl-4,7-dioxoindol-3-yl]methyl carbamate?
The IUPAC name of [5-(aziridin-1-yl)-1,2-dimethyl-4,7-dioxoindol-3-yl]methyl carbamate (CID 11778897) is [5-(aziridin-1-yl)-1,2-dimethyl-4,7-dioxoindol-3-yl]methyl carbamate.
What is the SMILES notation for [5-(aziridin-1-yl)-1,2-dimethyl-4,7-dioxoindol-3-yl]methyl carbamate?
The canonical SMILES for [5-(aziridin-1-yl)-1,2-dimethyl-4,7-dioxoindol-3-yl]methyl carbamate is Cc1c(COC(N)=O)c2c(n1C)C(=O)C=C(N1CC1)C2=O.
What is the InChIKey of [5-(aziridin-1-yl)-1,2-dimethyl-4,7-dioxoindol-3-yl]methyl carbamate?
The InChIKey is GJGRIBCZGCDNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-7-8(6-21-14(15)20)11-12(16(7)2)10(18)5-9(13(11)19)17-3-4-17/h5H,3-4,6H2,1-2H3,(H2,15,20).
What are the key properties of [5-(aziridin-1-yl)-1,2-dimethyl-4,7-dioxoindol-3-yl]methyl carbamate?
[5-(aziridin-1-yl)-1,2-dimethyl-4,7-dioxoindol-3-yl]methyl carbamate has a molecular weight of 289.29 g/mol, XLogP of 0.51, 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)-1,2-dimethyl-4,7-dioxoindol-3-yl]methyl carbamate is sourced from PubChem (CID 11778897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).