2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate

C15H14NO3- — CID 5508

IUPAC2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate
SMILESCc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1
InChIInChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)/p-1
InChIKeyUPSPUYADGBWSHF-UHFFFAOYSA-M
MW256.28 g/mol
LogP0.86
Rot. Bonds4

About 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate

2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate (PubChem CID 5508) has the molecular formula C15H14NO3- and a molecular weight of 256.28 g/mol. Its IUPAC name is 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate.

Molecular Properties

Compound Name2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate
PubChem CID5508
Molecular FormulaC15H14NO3-
Molecular Weight256.28 g/mol
Exact Mass256.10
IUPAC Name2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate
SMILESCc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1
InChIInChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)/p-1
InChIKeyUPSPUYADGBWSHF-UHFFFAOYSA-M
XLogP0.86
TPSA62.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate?
The IUPAC name of 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate (CID 5508) is 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate.
What is the SMILES notation for 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate?
The canonical SMILES for 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate is Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1.
What is the InChIKey of 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate?
The InChIKey is UPSPUYADGBWSHF-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)/p-1.
What are the key properties of 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate?
2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate has a molecular weight of 256.28 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate is sourced from PubChem (CID 5508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).