ethyl 1-(4-bromobenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate

C22H16BrNO3 — CID 980306

IUPACethyl 1-(4-bromobenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2c1ccc1ccccc12
InChIInChI=1S/C22H16BrNO3/c1-2-27-22(26)17-13-20(21(25)15-7-10-16(23)11-8-15)24-18-6-4-3-5-14(18)9-12-19(17)24/h3-13H,2H2,1H3
InChIKeySMZQOZPAGSIARA-UHFFFAOYSA-N
MW422.28 g/mol
LogP5.26
Rot. Bonds4

About ethyl 1-(4-bromobenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate

ethyl 1-(4-bromobenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate (PubChem CID 980306) has the molecular formula C22H16BrNO3 and a molecular weight of 422.28 g/mol. Its IUPAC name is ethyl 1-(4-bromobenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-bromobenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate
PubChem CID980306
Molecular FormulaC22H16BrNO3
Molecular Weight422.28 g/mol
Exact Mass421.03
IUPAC Nameethyl 1-(4-bromobenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2c1ccc1ccccc12
InChIInChI=1S/C22H16BrNO3/c1-2-27-22(26)17-13-20(21(25)15-7-10-16(23)11-8-15)24-18-6-4-3-5-14(18)9-12-19(17)24/h3-13H,2H2,1H3
InChIKeySMZQOZPAGSIARA-UHFFFAOYSA-N
XLogP5.26
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.28
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 7-methoxy-1-(naphthalene-2-carbonyl)pyrrolo[1,2-a]quinoline-3-carboxylate
CID 4188647
ethyl 1-(4-fluorobenzoyl)-7-methylpyrrolo[1,2-a]quinoline-3-carboxylate
CID 988020
ethyl 7-methoxy-1-(4-phenylbenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate
CID 45051074
ethyl 3-(4-bromobenzoyl)-7-[3-(4-bromobenzoyl)-1-ethoxycarbonylindolizin-7-yl]indolizine-1-carboxylate
CID 101053717
ethyl 3-(3,4,5-trimethoxybenzoyl)naphtho[2,1-e]indolizine-1-carboxylate
CID 168677969
ethyl 11-(4-fluorobenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9-carboxylate
CID 5215884
ethyl 5-methyl-1-(4-nitrobenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate
CID 4195476
ethyl 7-(4-bromobenzoyl)-3-(4-methoxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4183130
ethyl 3-hydroxy-1-oxobenzo[f]quinolizine-4-carboxylate
CID 110273598
ethyl 4-bromo-2-naphthalen-2-ylbenzoate
CID 121421560
ethyl 5-methyl-1-(3-nitrobenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate
CID 4072689
3-(4-bromobenzoyl)-5-methyl-N-prop-2-ynylindolizine-1-carboxamide
CID 118724668

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-bromobenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate?
The IUPAC name of ethyl 1-(4-bromobenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate (CID 980306) is ethyl 1-(4-bromobenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-bromobenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate?
The canonical SMILES for ethyl 1-(4-bromobenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate is CCOC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2c1ccc1ccccc12.
What is the InChIKey of ethyl 1-(4-bromobenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate?
The InChIKey is SMZQOZPAGSIARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrNO3/c1-2-27-22(26)17-13-20(21(25)15-7-10-16(23)11-8-15)24-18-6-4-3-5-14(18)9-12-19(17)24/h3-13H,2H2,1H3.
What are the key properties of ethyl 1-(4-bromobenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate?
ethyl 1-(4-bromobenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate has a molecular weight of 422.28 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-bromobenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate is sourced from PubChem (CID 980306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).