dimethyl 3-benzoylpyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate

C23H17NO5 — CID 12957558

IUPACdimethyl 3-benzoylpyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2c3ccccc3ccn2c1C(=O)c1ccccc1
InChIInChI=1S/C23H17NO5/c1-28-22(26)17-18(23(27)29-2)20(21(25)15-9-4-3-5-10-15)24-13-12-14-8-6-7-11-16(14)19(17)24/h3-13H,1-2H3
InChIKeyCLGDYAWRUFOLPO-UHFFFAOYSA-N
MW387.39 g/mol
LogP3.90
Rot. Bonds4

About dimethyl 3-benzoylpyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate

dimethyl 3-benzoylpyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate (PubChem CID 12957558) has the molecular formula C23H17NO5 and a molecular weight of 387.39 g/mol. Its IUPAC name is dimethyl 3-benzoylpyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-benzoylpyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate
PubChem CID12957558
Molecular FormulaC23H17NO5
Molecular Weight387.39 g/mol
Exact Mass387.11
IUPAC Namedimethyl 3-benzoylpyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2c3ccccc3ccn2c1C(=O)c1ccccc1
InChIInChI=1S/C23H17NO5/c1-28-22(26)17-18(23(27)29-2)20(21(25)15-9-4-3-5-10-15)24-13-12-14-8-6-7-11-16(14)19(17)24/h3-13H,1-2H3
InChIKeyCLGDYAWRUFOLPO-UHFFFAOYSA-N
XLogP3.90
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-benzoylpyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-benzoylpyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate (CID 12957558) is dimethyl 3-benzoylpyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-benzoylpyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-benzoylpyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate is COC(=O)c1c(C(=O)OC)c2c3ccccc3ccn2c1C(=O)c1ccccc1.
What is the InChIKey of dimethyl 3-benzoylpyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate?
The InChIKey is CLGDYAWRUFOLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO5/c1-28-22(26)17-18(23(27)29-2)20(21(25)15-9-4-3-5-10-15)24-13-12-14-8-6-7-11-16(14)19(17)24/h3-13H,1-2H3.
What are the key properties of dimethyl 3-benzoylpyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate?
dimethyl 3-benzoylpyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate has a molecular weight of 387.39 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-benzoylpyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate is sourced from PubChem (CID 12957558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).