2-[3-chloro-1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid

C15H14ClNO3 — CID 21411833

IUPAC2-[3-chloro-1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid
SMILESCc1ccc(C(=O)c2cc(Cl)c(CC(=O)O)n2C)cc1
InChIInChI=1S/C15H14ClNO3/c1-9-3-5-10(6-4-9)15(20)13-7-11(16)12(17(13)2)8-14(18)19/h3-7H,8H2,1-2H3,(H,18,19)
InChIKeyAPABABGDMIOGRK-UHFFFAOYSA-N
MW291.73 g/mol
LogP2.85
Rot. Bonds4

About 2-[3-chloro-1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid

2-[3-chloro-1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid (PubChem CID 21411833) has the molecular formula C15H14ClNO3 and a molecular weight of 291.73 g/mol. Its IUPAC name is 2-[3-chloro-1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid
PubChem CID21411833
Molecular FormulaC15H14ClNO3
Molecular Weight291.73 g/mol
Exact Mass291.07
IUPAC Name2-[3-chloro-1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid
SMILESCc1ccc(C(=O)c2cc(Cl)c(CC(=O)O)n2C)cc1
InChIInChI=1S/C15H14ClNO3/c1-9-3-5-10(6-4-9)15(20)13-7-11(16)12(17(13)2)8-14(18)19/h3-7H,8H2,1-2H3,(H,18,19)
InChIKeyAPABABGDMIOGRK-UHFFFAOYSA-N
XLogP2.85
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-chloro-1-methyl-5-[4-(trifluoromethyl)benzoyl]pyrrol-2-yl]acetic acid
CID 21411978
2-[5-(4-bromobenzoyl)-3-chloro-1-propylpyrrol-2-yl]acetic acid
CID 21411976
2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid
CID 67705084
2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;dihydrate
CID 67900085
[2,5-dichloro-4-(4-methylbenzoyl)phenyl]-(4-methylphenyl)methanone
CID 3101530
4-bromo-2-(carboxymethyl)-5-(4-chlorobenzoyl)-1-methylpyrrole-3-carboxylic acid
CID 21411959
sodium 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate
CID 23665411
3-[[3-chloro-5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]methyl]-1H-pyridazin-6-one
CID 67722117
(6-chloro-2,3,4-trihydroxyphenyl)-(4-methylphenyl)methanone
CID 166522827
[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methanetricarboxylic acid
CID 141156033
2-acetamidoacetic acid;(4-methylphenyl)-(1-methylpyrrol-2-yl)methanone
CID 86740698
[5-(4-chlorophenyl)-2-methyl-1-phenylpyrrol-3-yl]-(4-methylphenyl)methanone
CID 141193496

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid?
The IUPAC name of 2-[3-chloro-1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid (CID 21411833) is 2-[3-chloro-1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid.
What is the SMILES notation for 2-[3-chloro-1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid?
The canonical SMILES for 2-[3-chloro-1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid is Cc1ccc(C(=O)c2cc(Cl)c(CC(=O)O)n2C)cc1.
What is the InChIKey of 2-[3-chloro-1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid?
The InChIKey is APABABGDMIOGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3/c1-9-3-5-10(6-4-9)15(20)13-7-11(16)12(17(13)2)8-14(18)19/h3-7H,8H2,1-2H3,(H,18,19).
What are the key properties of 2-[3-chloro-1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid?
2-[3-chloro-1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid has a molecular weight of 291.73 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid is sourced from PubChem (CID 21411833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).