triethyl 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate

C20H18N2O8 — CID 134851268

IUPACtriethyl 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate
SMILESCCOC(=O)c1cc(C(=O)OCC)c2c(n1)C(=O)C(=O)c1cc(C(=O)OCC)[nH]c1-2
InChIInChI=1S/C20H18N2O8/c1-4-28-18(25)9-7-11(19(26)29-5-2)22-15-13(9)14-10(16(23)17(15)24)8-12(21-14)20(27)30-6-3/h7-8,21H,4-6H2,1-3H3
InChIKeyOUYDHQZZKZSNMZ-UHFFFAOYSA-N
MW414.37 g/mol
LogP1.99
Rot. Bonds6

About triethyl 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate

triethyl 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate (PubChem CID 134851268) has the molecular formula C20H18N2O8 and a molecular weight of 414.37 g/mol. Its IUPAC name is triethyl 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate.

Molecular Properties

Compound Nametriethyl 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate
PubChem CID134851268
Molecular FormulaC20H18N2O8
Molecular Weight414.37 g/mol
Exact Mass414.11
IUPAC Nametriethyl 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate
SMILESCCOC(=O)c1cc(C(=O)OCC)c2c(n1)C(=O)C(=O)c1cc(C(=O)OCC)[nH]c1-2
InChIInChI=1S/C20H18N2O8/c1-4-28-18(25)9-7-11(19(26)29-5-2)22-15-13(9)14-10(16(23)17(15)24)8-12(21-14)20(27)30-6-3/h7-8,21H,4-6H2,1-3H3
InChIKeyOUYDHQZZKZSNMZ-UHFFFAOYSA-N
XLogP1.99
TPSA141.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Pyrroloquinoline Quinone
CID 1024
1H-Pyrrolo(2,3-f)quinoline-2,7,9-tricarboxylic acid, 4,5-dihydro-4,5-dioxo-, sodium salt (1:2)
CID 3078772
ethyl 3,5-dimethyl-4-(4-methylbenzoyl)-1H-pyrrole-2-carboxylate
CID 684756
2-ethoxyethyl 3-methyl-4-oxo-6-phenyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 17285441
ethyl 2-methyl-4,5-dioxo-4,5-dihydro-3H-benzo[e]indole-1-carboxylate
CID 1736294
ethyl 6-(4-fluorophenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 5134532
ethyl 3-methyl-4-oxo-6-phenyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 3548222
Pyrroloquinoline quinone (disodium salt)
CID 16218548
Pyrroloquinoline quinone disodium salt
CID 66657480
Disodium pyrroloquinoline quinone
CID 91864988
4-O-ethyl 2-O-phenacyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2700850
4-benzyl 2-ethyl 3-(3-ethoxy-3-oxopropyl)-5-ethyl-1H-pyrrole-2,4-dicarboxylate
CID 2825671

Frequently Asked Questions

What is the IUPAC name of triethyl 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate?
The IUPAC name of triethyl 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate (CID 134851268) is triethyl 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate.
What is the SMILES notation for triethyl 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate?
The canonical SMILES for triethyl 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate is CCOC(=O)c1cc(C(=O)OCC)c2c(n1)C(=O)C(=O)c1cc(C(=O)OCC)[nH]c1-2.
What is the InChIKey of triethyl 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate?
The InChIKey is OUYDHQZZKZSNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O8/c1-4-28-18(25)9-7-11(19(26)29-5-2)22-15-13(9)14-10(16(23)17(15)24)8-12(21-14)20(27)30-6-3/h7-8,21H,4-6H2,1-3H3.
What are the key properties of triethyl 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate?
triethyl 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate has a molecular weight of 414.37 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate is sourced from PubChem (CID 134851268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).