trimethyl 4,5-dihydroxy-6H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate

C17H14N2O8 — CID 135538637

IUPACtrimethyl 4,5-dihydroxy-6H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate
SMILESCOC(=O)c1cc2c(O)c(O)c3[nH]c(C(=O)OC)cc(C(=O)OC)c3c2n1
InChIInChI=1S/C17H14N2O8/c1-25-15(22)6-4-8(16(23)26-2)19-12-10(6)11-7(13(20)14(12)21)5-9(18-11)17(24)27-3/h4-5,19-21H,1-3H3
InChIKeyILOXSQOGEFOULU-UHFFFAOYSA-N
MW374.31 g/mol
LogP1.49
Rot. Bonds3

About trimethyl 4,5-dihydroxy-6H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate

trimethyl 4,5-dihydroxy-6H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate (PubChem CID 135538637) has the molecular formula C17H14N2O8 and a molecular weight of 374.31 g/mol. Its IUPAC name is trimethyl 4,5-dihydroxy-6H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 4,5-dihydroxy-6H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate
PubChem CID135538637
Molecular FormulaC17H14N2O8
Molecular Weight374.31 g/mol
Exact Mass374.08
IUPAC Nametrimethyl 4,5-dihydroxy-6H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate
SMILESCOC(=O)c1cc2c(O)c(O)c3[nH]c(C(=O)OC)cc(C(=O)OC)c3c2n1
InChIInChI=1S/C17H14N2O8/c1-25-15(22)6-4-8(16(23)26-2)19-12-10(6)11-7(13(20)14(12)21)5-9(18-11)17(24)27-3/h4-5,19-21H,1-3H3
InChIKeyILOXSQOGEFOULU-UHFFFAOYSA-N
XLogP1.49
TPSA148.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.31
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl 4,5-dihydroxy-6H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate?
The IUPAC name of trimethyl 4,5-dihydroxy-6H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate (CID 135538637) is trimethyl 4,5-dihydroxy-6H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate.
What is the SMILES notation for trimethyl 4,5-dihydroxy-6H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate?
The canonical SMILES for trimethyl 4,5-dihydroxy-6H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate is COC(=O)c1cc2c(O)c(O)c3[nH]c(C(=O)OC)cc(C(=O)OC)c3c2n1.
What is the InChIKey of trimethyl 4,5-dihydroxy-6H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate?
The InChIKey is ILOXSQOGEFOULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O8/c1-25-15(22)6-4-8(16(23)26-2)19-12-10(6)11-7(13(20)14(12)21)5-9(18-11)17(24)27-3/h4-5,19-21H,1-3H3.
What are the key properties of trimethyl 4,5-dihydroxy-6H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate?
trimethyl 4,5-dihydroxy-6H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate has a molecular weight of 374.31 g/mol, XLogP of 1.49, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 4,5-dihydroxy-6H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate is sourced from PubChem (CID 135538637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).