7-bromo-1-(4-chlorobenzoyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylic acid

C21H11BrClNO5 — CID 174220955

IUPAC7-bromo-1-(4-chlorobenzoyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylic acid
SMILESO=C(O)c1c(C(=O)O)c2ccc3cc(Br)ccc3n2c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H11BrClNO5/c22-12-4-8-14-11(9-12)3-7-15-16(20(26)27)17(21(28)29)18(24(14)15)19(25)10-1-5-13(23)6-2-10/h1-9H,(H,26,27)(H,28,29)
InChIKeyBRSFXWSQDJTEFR-UHFFFAOYSA-N
MW472.68 g/mol
LogP5.14
Rot. Bonds4

About 7-bromo-1-(4-chlorobenzoyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylic acid

7-bromo-1-(4-chlorobenzoyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylic acid (PubChem CID 174220955) has the molecular formula C21H11BrClNO5 and a molecular weight of 472.68 g/mol. Its IUPAC name is 7-bromo-1-(4-chlorobenzoyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylic acid.

Molecular Properties

Compound Name7-bromo-1-(4-chlorobenzoyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylic acid
PubChem CID174220955
Molecular FormulaC21H11BrClNO5
Molecular Weight472.68 g/mol
Exact Mass470.95
IUPAC Name7-bromo-1-(4-chlorobenzoyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylic acid
SMILESO=C(O)c1c(C(=O)O)c2ccc3cc(Br)ccc3n2c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H11BrClNO5/c22-12-4-8-14-11(9-12)3-7-15-16(20(26)27)17(21(28)29)18(24(14)15)19(25)10-1-5-13(23)6-2-10/h1-9H,(H,26,27)(H,28,29)
InChIKeyBRSFXWSQDJTEFR-UHFFFAOYSA-N
XLogP5.14
TPSA96.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.68
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5-bromoindol-1-yl)methyl]benzoic acid
CID 4576218
(5-bromo-1-ethylindol-3-yl)-(4-chlorophenyl)methanone
CID 15312697
4-bromo-2-(carboxymethyl)-5-(4-chlorobenzoyl)-1-methylpyrrole-3-carboxylic acid
CID 21411959
(2-amino-4-bromophenyl)-(4-chlorophenyl)methanone
CID 15918246
1-[(4-chlorophenyl)methyl]indole-5-carboxylic acid
CID 63748052
2-(6-bromonaphthalen-2-yl)oxy-1-(4-chlorophenyl)ethanone
CID 4213919
4-(4-chlorobenzoyl)benzene-1,3-dicarboxylic acid
CID 587323
4-chloro(13C)benzoic acid
CID 66995527
1-butyl-5-(4-chlorobenzoyl)-2,4-dimethylpyrrole-3-carboxylic acid
CID 70492937
6-chloro-3-(4-chlorobenzoyl)-1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid
CID 134224175
3-bromo-4-[(5-chloroindol-1-yl)methyl]benzoic acid
CID 102766222
6-bromonaphthalene-1,2-dicarboxylic acid
CID 90010448

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-(4-chlorobenzoyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylic acid?
The IUPAC name of 7-bromo-1-(4-chlorobenzoyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylic acid (CID 174220955) is 7-bromo-1-(4-chlorobenzoyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylic acid.
What is the SMILES notation for 7-bromo-1-(4-chlorobenzoyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylic acid?
The canonical SMILES for 7-bromo-1-(4-chlorobenzoyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylic acid is O=C(O)c1c(C(=O)O)c2ccc3cc(Br)ccc3n2c1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 7-bromo-1-(4-chlorobenzoyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylic acid?
The InChIKey is BRSFXWSQDJTEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11BrClNO5/c22-12-4-8-14-11(9-12)3-7-15-16(20(26)27)17(21(28)29)18(24(14)15)19(25)10-1-5-13(23)6-2-10/h1-9H,(H,26,27)(H,28,29).
What are the key properties of 7-bromo-1-(4-chlorobenzoyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylic acid?
7-bromo-1-(4-chlorobenzoyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylic acid has a molecular weight of 472.68 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-(4-chlorobenzoyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylic acid is sourced from PubChem (CID 174220955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).