2-[5-(4-bromobenzoyl)-4-chloro-1-propylpyrrol-2-yl]acetic acid

C16H15BrClNO3 — CID 21411827

IUPAC2-[5-(4-bromobenzoyl)-4-chloro-1-propylpyrrol-2-yl]acetic acid
SMILESCCCn1c(CC(=O)O)cc(Cl)c1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H15BrClNO3/c1-2-7-19-12(9-14(20)21)8-13(18)15(19)16(22)10-3-5-11(17)6-4-10/h3-6,8H,2,7,9H2,1H3,(H,20,21)
InChIKeyAHLCXICMYSGFGE-UHFFFAOYSA-N
MW384.66 g/mol
LogP4.17
Rot. Bonds6

About 2-[5-(4-bromobenzoyl)-4-chloro-1-propylpyrrol-2-yl]acetic acid

2-[5-(4-bromobenzoyl)-4-chloro-1-propylpyrrol-2-yl]acetic acid (PubChem CID 21411827) has the molecular formula C16H15BrClNO3 and a molecular weight of 384.66 g/mol. Its IUPAC name is 2-[5-(4-bromobenzoyl)-4-chloro-1-propylpyrrol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(4-bromobenzoyl)-4-chloro-1-propylpyrrol-2-yl]acetic acid
PubChem CID21411827
Molecular FormulaC16H15BrClNO3
Molecular Weight384.66 g/mol
Exact Mass382.99
IUPAC Name2-[5-(4-bromobenzoyl)-4-chloro-1-propylpyrrol-2-yl]acetic acid
SMILESCCCn1c(CC(=O)O)cc(Cl)c1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H15BrClNO3/c1-2-7-19-12(9-14(20)21)8-13(18)15(19)16(22)10-3-5-11(17)6-4-10/h3-6,8H,2,7,9H2,1H3,(H,20,21)
InChIKeyAHLCXICMYSGFGE-UHFFFAOYSA-N
XLogP4.17
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.66
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-(4-bromobenzoyl)-3-chloro-1-propylpyrrol-2-yl]acetic acid
CID 21411976
2-[4-chloro-1-methyl-5-[4-(trifluoromethyl)benzoyl]pyrrol-2-yl]acetic acid
CID 21411901
2-[5-(4-bromobenzoyl)-1-methylpyrrol-2-yl]acetic acid
CID 18424149
2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;dihydrate
CID 67900085
5-(4-bromobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
CID 19115209
4-bromo-2-(carboxymethyl)-5-(4-chlorobenzoyl)-1-methylpyrrole-3-carboxylic acid
CID 21411959
2-[2-(4-bromobenzoyl)-4,5-dimethoxyphenyl]acetic acid
CID 10833560
2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid
CID 67705084
(3-bromo-5-chlorophenyl)-(4-chloro-1-propylpyrazol-5-yl)methanone
CID 107944773
2-[3-chloro-1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid
CID 21411833
(4-amino-3-bromophenyl)-(4-chloro-1-propylpyrazol-5-yl)methanone
CID 114669787
1-(4-bromophenyl)ethanone;butane
CID 69403420

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromobenzoyl)-4-chloro-1-propylpyrrol-2-yl]acetic acid?
The IUPAC name of 2-[5-(4-bromobenzoyl)-4-chloro-1-propylpyrrol-2-yl]acetic acid (CID 21411827) is 2-[5-(4-bromobenzoyl)-4-chloro-1-propylpyrrol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-(4-bromobenzoyl)-4-chloro-1-propylpyrrol-2-yl]acetic acid?
The canonical SMILES for 2-[5-(4-bromobenzoyl)-4-chloro-1-propylpyrrol-2-yl]acetic acid is CCCn1c(CC(=O)O)cc(Cl)c1C(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[5-(4-bromobenzoyl)-4-chloro-1-propylpyrrol-2-yl]acetic acid?
The InChIKey is AHLCXICMYSGFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClNO3/c1-2-7-19-12(9-14(20)21)8-13(18)15(19)16(22)10-3-5-11(17)6-4-10/h3-6,8H,2,7,9H2,1H3,(H,20,21).
What are the key properties of 2-[5-(4-bromobenzoyl)-4-chloro-1-propylpyrrol-2-yl]acetic acid?
2-[5-(4-bromobenzoyl)-4-chloro-1-propylpyrrol-2-yl]acetic acid has a molecular weight of 384.66 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromobenzoyl)-4-chloro-1-propylpyrrol-2-yl]acetic acid is sourced from PubChem (CID 21411827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).