ethyl 2,3,7-trimethyl-1,4-dioxopyrido[1,2-a]indole-10-carboxylate

C18H17NO4 — CID 57391818

IUPACethyl 2,3,7-trimethyl-1,4-dioxopyrido[1,2-a]indole-10-carboxylate
SMILESCCOC(=O)c1c2c(n3cc(C)ccc13)C(=O)C(C)=C(C)C2=O
InChIInChI=1S/C18H17NO4/c1-5-23-18(22)13-12-7-6-9(2)8-19(12)15-14(13)16(20)10(3)11(4)17(15)21/h6-8H,5H2,1-4H3
InChIKeyOQJGPFPPWAMVDF-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.14
Rot. Bonds2

About ethyl 2,3,7-trimethyl-1,4-dioxopyrido[1,2-a]indole-10-carboxylate

ethyl 2,3,7-trimethyl-1,4-dioxopyrido[1,2-a]indole-10-carboxylate (PubChem CID 57391818) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is ethyl 2,3,7-trimethyl-1,4-dioxopyrido[1,2-a]indole-10-carboxylate.

Molecular Properties

Compound Nameethyl 2,3,7-trimethyl-1,4-dioxopyrido[1,2-a]indole-10-carboxylate
PubChem CID57391818
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Nameethyl 2,3,7-trimethyl-1,4-dioxopyrido[1,2-a]indole-10-carboxylate
SMILESCCOC(=O)c1c2c(n3cc(C)ccc13)C(=O)C(C)=C(C)C2=O
InChIInChI=1S/C18H17NO4/c1-5-23-18(22)13-12-7-6-9(2)8-19(12)15-14(13)16(20)10(3)11(4)17(15)21/h6-8H,5H2,1-4H3
InChIKeyOQJGPFPPWAMVDF-UHFFFAOYSA-N
XLogP3.14
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.14
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 2,3,7-trimethyl-1,4-dioxopyrido[1,2-a]indole-10-carboxylate?
The IUPAC name of ethyl 2,3,7-trimethyl-1,4-dioxopyrido[1,2-a]indole-10-carboxylate (CID 57391818) is ethyl 2,3,7-trimethyl-1,4-dioxopyrido[1,2-a]indole-10-carboxylate.
What is the SMILES notation for ethyl 2,3,7-trimethyl-1,4-dioxopyrido[1,2-a]indole-10-carboxylate?
The canonical SMILES for ethyl 2,3,7-trimethyl-1,4-dioxopyrido[1,2-a]indole-10-carboxylate is CCOC(=O)c1c2c(n3cc(C)ccc13)C(=O)C(C)=C(C)C2=O.
What is the InChIKey of ethyl 2,3,7-trimethyl-1,4-dioxopyrido[1,2-a]indole-10-carboxylate?
The InChIKey is OQJGPFPPWAMVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-5-23-18(22)13-12-7-6-9(2)8-19(12)15-14(13)16(20)10(3)11(4)17(15)21/h6-8H,5H2,1-4H3.
What are the key properties of ethyl 2,3,7-trimethyl-1,4-dioxopyrido[1,2-a]indole-10-carboxylate?
ethyl 2,3,7-trimethyl-1,4-dioxopyrido[1,2-a]indole-10-carboxylate has a molecular weight of 311.34 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3,7-trimethyl-1,4-dioxopyrido[1,2-a]indole-10-carboxylate is sourced from PubChem (CID 57391818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).