dimethyl 4-bromo-1-(4-fluorobenzoyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylate

C23H15BrFNO5 — CID 170941533

IUPACdimethyl 4-bromo-1-(4-fluorobenzoyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2c(Br)cc3ccccc3n2c1C(=O)c1ccc(F)cc1
InChIInChI=1S/C23H15BrFNO5/c1-30-22(28)17-18(23(29)31-2)20(21(27)12-7-9-14(25)10-8-12)26-16-6-4-3-5-13(16)11-15(24)19(17)26/h3-11H,1-2H3
InChIKeyABESOXWLBYVYKY-UHFFFAOYSA-N
MW484.28 g/mol
LogP4.80
Rot. Bonds4

About dimethyl 4-bromo-1-(4-fluorobenzoyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylate

dimethyl 4-bromo-1-(4-fluorobenzoyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylate (PubChem CID 170941533) has the molecular formula C23H15BrFNO5 and a molecular weight of 484.28 g/mol. Its IUPAC name is dimethyl 4-bromo-1-(4-fluorobenzoyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-bromo-1-(4-fluorobenzoyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylate
PubChem CID170941533
Molecular FormulaC23H15BrFNO5
Molecular Weight484.28 g/mol
Exact Mass483.01
IUPAC Namedimethyl 4-bromo-1-(4-fluorobenzoyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2c(Br)cc3ccccc3n2c1C(=O)c1ccc(F)cc1
InChIInChI=1S/C23H15BrFNO5/c1-30-22(28)17-18(23(29)31-2)20(21(27)12-7-9-14(25)10-8-12)26-16-6-4-3-5-13(16)11-15(24)19(17)26/h3-11H,1-2H3
InChIKeyABESOXWLBYVYKY-UHFFFAOYSA-N
XLogP4.80
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.28
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 1-(4-fluorobenzoyl)-5-methylpyrrolo[1,2-a]quinoline-2,3-dicarboxylate
CID 983216
dimethyl 1-benzoylpyrrolo[1,2-a]quinoline-2,3-dicarboxylate
CID 44612996
dimethyl 3-(naphthalene-2-carbonyl)naphtho[2,1-e]indolizine-1,2-dicarboxylate
CID 3699630
(4-fluorophenyl)-(1-methylindol-2-yl)methanone
CID 10377568
dimethyl 3-(4-methoxybenzoyl)pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate
CID 44612861
methyl 8-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)pyrido[1,2-a]indole-9-carboxylate
CID 102174960
methyl 3-benzoyl-1-(trifluoromethyl)pyrrolo[1,2-a]quinoline-2-carboxylate
CID 132539065
dimethyl 3-benzoylpyrrolo[2,1-a]phthalazine-1,2-dicarboxylate
CID 988016
dimethyl 7-(4-bromobenzoyl)-3-methylpyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate
CID 15482593
dimethyl 4-benzyl-1-(4-bromobenzoyl)-6,7-dimethylpyrrolo[1,2-a]benzimidazole-2,3-dicarboxylate
CID 45051095
dimethyl 7-benzoyl-3-methylpyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate
CID 11451009
dimethyl 3-(4-methoxybenzoyl)pyrrolo[1,2-i][1,7]phenanthroline-1,2-dicarboxylate
CID 102503087

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-bromo-1-(4-fluorobenzoyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylate?
The IUPAC name of dimethyl 4-bromo-1-(4-fluorobenzoyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylate (CID 170941533) is dimethyl 4-bromo-1-(4-fluorobenzoyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-bromo-1-(4-fluorobenzoyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylate?
The canonical SMILES for dimethyl 4-bromo-1-(4-fluorobenzoyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylate is COC(=O)c1c(C(=O)OC)c2c(Br)cc3ccccc3n2c1C(=O)c1ccc(F)cc1.
What is the InChIKey of dimethyl 4-bromo-1-(4-fluorobenzoyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylate?
The InChIKey is ABESOXWLBYVYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrFNO5/c1-30-22(28)17-18(23(29)31-2)20(21(27)12-7-9-14(25)10-8-12)26-16-6-4-3-5-13(16)11-15(24)19(17)26/h3-11H,1-2H3.
What are the key properties of dimethyl 4-bromo-1-(4-fluorobenzoyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylate?
dimethyl 4-bromo-1-(4-fluorobenzoyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylate has a molecular weight of 484.28 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-bromo-1-(4-fluorobenzoyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylate is sourced from PubChem (CID 170941533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).