dimethyl 3-(4-bromobenzoyl)-7,8,9,10-tetrahydropyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate

C23H20BrNO5 — CID 122233768

IUPACdimethyl 3-(4-bromobenzoyl)-7,8,9,10-tetrahydropyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2c3c(ccn2c1C(=O)c1ccc(Br)cc1)CCCC3
InChIInChI=1S/C23H20BrNO5/c1-29-22(27)17-18(23(28)30-2)20(21(26)14-7-9-15(24)10-8-14)25-12-11-13-5-3-4-6-16(13)19(17)25/h7-12H,3-6H2,1-2H3
InChIKeyMYQILNLQUUOXND-UHFFFAOYSA-N
MW470.32 g/mol
LogP4.38
Rot. Bonds4

About dimethyl 3-(4-bromobenzoyl)-7,8,9,10-tetrahydropyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate

dimethyl 3-(4-bromobenzoyl)-7,8,9,10-tetrahydropyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate (PubChem CID 122233768) has the molecular formula C23H20BrNO5 and a molecular weight of 470.32 g/mol. Its IUPAC name is dimethyl 3-(4-bromobenzoyl)-7,8,9,10-tetrahydropyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-bromobenzoyl)-7,8,9,10-tetrahydropyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate
PubChem CID122233768
Molecular FormulaC23H20BrNO5
Molecular Weight470.32 g/mol
Exact Mass469.05
IUPAC Namedimethyl 3-(4-bromobenzoyl)-7,8,9,10-tetrahydropyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2c3c(ccn2c1C(=O)c1ccc(Br)cc1)CCCC3
InChIInChI=1S/C23H20BrNO5/c1-29-22(27)17-18(23(28)30-2)20(21(26)14-7-9-15(24)10-8-14)25-12-11-13-5-3-4-6-16(13)19(17)25/h7-12H,3-6H2,1-2H3
InChIKeyMYQILNLQUUOXND-UHFFFAOYSA-N
XLogP4.38
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.32
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl 3-(4-bromobenzoyl)-7,8,9,10-tetrahydropyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate with MolForge

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Related Compounds

dimethyl 7-(4-bromobenzoyl)-3-methylpyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate
CID 15482593
dimethyl 3-(4-methoxybenzoyl)pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate
CID 44612861
methyl 2-amino-5,6,7,8-tetrahydronaphthalene-1-carboxylate
CID 11521576
dimethyl 2,5-dibenzoyl-1-cyclohexylpyrrole-3,4-dicarboxylate
CID 10504659
dimethyl 4-benzyl-1-(4-bromobenzoyl)-6,7-dimethylpyrrolo[1,2-a]benzimidazole-2,3-dicarboxylate
CID 45051095
methyl 4-[[1-(4-bromophenyl)cyclopentanecarbonyl]amino]benzoate
CID 18277869
methyl 1,3-dimethyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 13126292
dimethyl 4-bromo-1-(4-fluorobenzoyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylate
CID 170941533
methyl 4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carbonyl)benzoate
CID 10065527
1-O,2-O-dimethyl 7-O-propan-2-yl 3-benzoylindolizine-1,2,7-tricarboxylate
CID 170341547
methyl 2-amino-4,5,6,7-tetrahydroisoindole-1-carboxylate
CID 14104600
methyl 2-(4-bromophenyl)-1-(5-chloropentyl)-4,5,6,7-tetrahydroindole-3-carboxylate
CID 122371286

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-bromobenzoyl)-7,8,9,10-tetrahydropyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-(4-bromobenzoyl)-7,8,9,10-tetrahydropyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate (CID 122233768) is dimethyl 3-(4-bromobenzoyl)-7,8,9,10-tetrahydropyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-bromobenzoyl)-7,8,9,10-tetrahydropyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-bromobenzoyl)-7,8,9,10-tetrahydropyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate is COC(=O)c1c(C(=O)OC)c2c3c(ccn2c1C(=O)c1ccc(Br)cc1)CCCC3.
What is the InChIKey of dimethyl 3-(4-bromobenzoyl)-7,8,9,10-tetrahydropyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate?
The InChIKey is MYQILNLQUUOXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrNO5/c1-29-22(27)17-18(23(28)30-2)20(21(26)14-7-9-15(24)10-8-14)25-12-11-13-5-3-4-6-16(13)19(17)25/h7-12H,3-6H2,1-2H3.
What are the key properties of dimethyl 3-(4-bromobenzoyl)-7,8,9,10-tetrahydropyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate?
dimethyl 3-(4-bromobenzoyl)-7,8,9,10-tetrahydropyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate has a molecular weight of 470.32 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-bromobenzoyl)-7,8,9,10-tetrahydropyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate is sourced from PubChem (CID 122233768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).