ethyl 3-methyl-6,11-dioxonaphtho[2,3-b]indolizine-12-carboxylate

C20H15NO4 — CID 4601848

IUPACethyl 3-methyl-6,11-dioxonaphtho[2,3-b]indolizine-12-carboxylate
SMILESCCOC(=O)c1c2c(n3cc(C)ccc13)C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H15NO4/c1-3-25-20(24)15-14-9-8-11(2)10-21(14)17-16(15)18(22)12-6-4-5-7-13(12)19(17)23/h4-10H,3H2,1-2H3
InChIKeyJIEOYXPZHWLLMD-UHFFFAOYSA-N
MW333.34 g/mol
LogP3.20
Rot. Bonds2

About ethyl 3-methyl-6,11-dioxonaphtho[2,3-b]indolizine-12-carboxylate

ethyl 3-methyl-6,11-dioxonaphtho[2,3-b]indolizine-12-carboxylate (PubChem CID 4601848) has the molecular formula C20H15NO4 and a molecular weight of 333.34 g/mol. Its IUPAC name is ethyl 3-methyl-6,11-dioxonaphtho[2,3-b]indolizine-12-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-6,11-dioxonaphtho[2,3-b]indolizine-12-carboxylate
PubChem CID4601848
Molecular FormulaC20H15NO4
Molecular Weight333.34 g/mol
Exact Mass333.10
IUPAC Nameethyl 3-methyl-6,11-dioxonaphtho[2,3-b]indolizine-12-carboxylate
SMILESCCOC(=O)c1c2c(n3cc(C)ccc13)C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H15NO4/c1-3-25-20(24)15-14-9-8-11(2)10-21(14)17-16(15)18(22)12-6-4-5-7-13(12)19(17)23/h4-10H,3H2,1-2H3
InChIKeyJIEOYXPZHWLLMD-UHFFFAOYSA-N
XLogP3.20
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-6,11-dioxonaphtho[2,3-b]indolizine-12-carboxylate?
The IUPAC name of ethyl 3-methyl-6,11-dioxonaphtho[2,3-b]indolizine-12-carboxylate (CID 4601848) is ethyl 3-methyl-6,11-dioxonaphtho[2,3-b]indolizine-12-carboxylate.
What is the SMILES notation for ethyl 3-methyl-6,11-dioxonaphtho[2,3-b]indolizine-12-carboxylate?
The canonical SMILES for ethyl 3-methyl-6,11-dioxonaphtho[2,3-b]indolizine-12-carboxylate is CCOC(=O)c1c2c(n3cc(C)ccc13)C(=O)c1ccccc1C2=O.
What is the InChIKey of ethyl 3-methyl-6,11-dioxonaphtho[2,3-b]indolizine-12-carboxylate?
The InChIKey is JIEOYXPZHWLLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO4/c1-3-25-20(24)15-14-9-8-11(2)10-21(14)17-16(15)18(22)12-6-4-5-7-13(12)19(17)23/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 3-methyl-6,11-dioxonaphtho[2,3-b]indolizine-12-carboxylate?
ethyl 3-methyl-6,11-dioxonaphtho[2,3-b]indolizine-12-carboxylate has a molecular weight of 333.34 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-6,11-dioxonaphtho[2,3-b]indolizine-12-carboxylate is sourced from PubChem (CID 4601848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).