ethyl 5-(aziridin-1-yl)-3-(hydroxymethyl)-4,7-dioxo-1H-indole-2-carboxylate

C14H14N2O5 — CID 10017079

IUPACethyl 5-(aziridin-1-yl)-3-(hydroxymethyl)-4,7-dioxo-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(c1CO)C(=O)C(N1CC1)=CC2=O
InChIInChI=1S/C14H14N2O5/c1-2-21-14(20)11-7(6-17)10-12(15-11)9(18)5-8(13(10)19)16-3-4-16/h5,15,17H,2-4,6H2,1H3
InChIKeySQOVHOVIAJHPPO-UHFFFAOYSA-N
MW290.28 g/mol
LogP0.26
Rot. Bonds4

About ethyl 5-(aziridin-1-yl)-3-(hydroxymethyl)-4,7-dioxo-1H-indole-2-carboxylate

ethyl 5-(aziridin-1-yl)-3-(hydroxymethyl)-4,7-dioxo-1H-indole-2-carboxylate (PubChem CID 10017079) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is ethyl 5-(aziridin-1-yl)-3-(hydroxymethyl)-4,7-dioxo-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(aziridin-1-yl)-3-(hydroxymethyl)-4,7-dioxo-1H-indole-2-carboxylate
PubChem CID10017079
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Nameethyl 5-(aziridin-1-yl)-3-(hydroxymethyl)-4,7-dioxo-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(c1CO)C(=O)C(N1CC1)=CC2=O
InChIInChI=1S/C14H14N2O5/c1-2-21-14(20)11-7(6-17)10-12(15-11)9(18)5-8(13(10)19)16-3-4-16/h5,15,17H,2-4,6H2,1H3
InChIKeySQOVHOVIAJHPPO-UHFFFAOYSA-N
XLogP0.26
TPSA99.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.26
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 ethyl 5-(aziridin-1-yl)-3-(hydroxymethyl)-4,7-dioxo-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-(aziridin-1-yl)-3-(hydroxymethyl)-4,7-dioxo-1H-indole-2-carboxylate (CID 10017079) is ethyl 5-(aziridin-1-yl)-3-(hydroxymethyl)-4,7-dioxo-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-(aziridin-1-yl)-3-(hydroxymethyl)-4,7-dioxo-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-(aziridin-1-yl)-3-(hydroxymethyl)-4,7-dioxo-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2c(c1CO)C(=O)C(N1CC1)=CC2=O.
What is the InChIKey of ethyl 5-(aziridin-1-yl)-3-(hydroxymethyl)-4,7-dioxo-1H-indole-2-carboxylate?
The InChIKey is SQOVHOVIAJHPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5/c1-2-21-14(20)11-7(6-17)10-12(15-11)9(18)5-8(13(10)19)16-3-4-16/h5,15,17H,2-4,6H2,1H3.
What are the key properties of ethyl 5-(aziridin-1-yl)-3-(hydroxymethyl)-4,7-dioxo-1H-indole-2-carboxylate?
ethyl 5-(aziridin-1-yl)-3-(hydroxymethyl)-4,7-dioxo-1H-indole-2-carboxylate has a molecular weight of 290.28 g/mol, XLogP of 0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(aziridin-1-yl)-3-(hydroxymethyl)-4,7-dioxo-1H-indole-2-carboxylate is sourced from PubChem (CID 10017079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).