dimethyl 1-(2-ethoxy-2-oxoacetyl)pyrrolo[1,2-f]phenanthridine-2,3-dicarboxylate

C24H19NO7 — CID 72945857

IUPACdimethyl 1-(2-ethoxy-2-oxoacetyl)pyrrolo[1,2-f]phenanthridine-2,3-dicarboxylate
SMILESCCOC(=O)C(=O)c1c(C(=O)OC)c(C(=O)OC)n2c3ccccc3c3ccccc3c12
InChIInChI=1S/C24H19NO7/c1-4-32-24(29)21(26)17-18(22(27)30-2)20(23(28)31-3)25-16-12-8-7-10-14(16)13-9-5-6-11-15(13)19(17)25/h5-12H,4H2,1-3H3
InChIKeyQEBWSKVPMJODMI-UHFFFAOYSA-N
MW433.42 g/mol
LogP3.56
Rot. Bonds5

About dimethyl 1-(2-ethoxy-2-oxoacetyl)pyrrolo[1,2-f]phenanthridine-2,3-dicarboxylate

dimethyl 1-(2-ethoxy-2-oxoacetyl)pyrrolo[1,2-f]phenanthridine-2,3-dicarboxylate (PubChem CID 72945857) has the molecular formula C24H19NO7 and a molecular weight of 433.42 g/mol. Its IUPAC name is dimethyl 1-(2-ethoxy-2-oxoacetyl)pyrrolo[1,2-f]phenanthridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(2-ethoxy-2-oxoacetyl)pyrrolo[1,2-f]phenanthridine-2,3-dicarboxylate
PubChem CID72945857
Molecular FormulaC24H19NO7
Molecular Weight433.42 g/mol
Exact Mass433.12
IUPAC Namedimethyl 1-(2-ethoxy-2-oxoacetyl)pyrrolo[1,2-f]phenanthridine-2,3-dicarboxylate
SMILESCCOC(=O)C(=O)c1c(C(=O)OC)c(C(=O)OC)n2c3ccccc3c3ccccc3c12
InChIInChI=1S/C24H19NO7/c1-4-32-24(29)21(26)17-18(22(27)30-2)20(23(28)31-3)25-16-12-8-7-10-14(16)13-9-5-6-11-15(13)19(17)25/h5-12H,4H2,1-3H3
InChIKeyQEBWSKVPMJODMI-UHFFFAOYSA-N
XLogP3.56
TPSA100.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

dimethyl 3-phenylpyrrolo[1,2-f]phenanthridine-1,2-dicarboxylate
CID 13186335
ethyl 2-carbazol-9-ylprop-2-enoate
CID 23150324
ethyl 2-oxo-2-phenylacetate
CID 15349
diethyl phenanthrene-9,10-dicarboxylate
CID 135029572
ethyl 1-bromo-3-chloroindole-2-carboxylate
CID 90912569
ethyl 2-(2,6-dimethoxyphenyl)-2-oxoacetate
CID 22560922
dimethyl anthracene-9,10-dicarboxylate
CID 139057809
ethyl 2-(2,6-dimethylphenyl)-2-oxoacetate
CID 24722257
triethyl 4-methylpyrrolo[1,2-a]benzimidazole-1,2,3-tricarboxylate
CID 10548183
ethyl 10H-indolo[1,2-a]benzimidazole-11-carboxylate
CID 102334118
methyl 1-methyl-2-propylindole-3-carboxylate
CID 102080307
ethyl 3-methoxy-1-methylindole-2-carboxylate
CID 12619890

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(2-ethoxy-2-oxoacetyl)pyrrolo[1,2-f]phenanthridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(2-ethoxy-2-oxoacetyl)pyrrolo[1,2-f]phenanthridine-2,3-dicarboxylate (CID 72945857) is dimethyl 1-(2-ethoxy-2-oxoacetyl)pyrrolo[1,2-f]phenanthridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(2-ethoxy-2-oxoacetyl)pyrrolo[1,2-f]phenanthridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(2-ethoxy-2-oxoacetyl)pyrrolo[1,2-f]phenanthridine-2,3-dicarboxylate is CCOC(=O)C(=O)c1c(C(=O)OC)c(C(=O)OC)n2c3ccccc3c3ccccc3c12.
What is the InChIKey of dimethyl 1-(2-ethoxy-2-oxoacetyl)pyrrolo[1,2-f]phenanthridine-2,3-dicarboxylate?
The InChIKey is QEBWSKVPMJODMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO7/c1-4-32-24(29)21(26)17-18(22(27)30-2)20(23(28)31-3)25-16-12-8-7-10-14(16)13-9-5-6-11-15(13)19(17)25/h5-12H,4H2,1-3H3.
What are the key properties of dimethyl 1-(2-ethoxy-2-oxoacetyl)pyrrolo[1,2-f]phenanthridine-2,3-dicarboxylate?
dimethyl 1-(2-ethoxy-2-oxoacetyl)pyrrolo[1,2-f]phenanthridine-2,3-dicarboxylate has a molecular weight of 433.42 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(2-ethoxy-2-oxoacetyl)pyrrolo[1,2-f]phenanthridine-2,3-dicarboxylate is sourced from PubChem (CID 72945857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).