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

C15H14NNaO3 — CID 23665411

IUPACsodium 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate
SMILESCc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1.[Na+]
InChIInChI=1S/C15H15NO3.Na/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);/q;+1/p-1
InChIKeyQGUALMNFRILWRA-UHFFFAOYSA-M
MW279.27 g/mol
LogP-2.14
Rot. Bonds4

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

sodium 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate (PubChem CID 23665411) has the molecular formula C15H14NNaO3 and a molecular weight of 279.27 g/mol. Its IUPAC name is sodium 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate.

Molecular Properties

Compound Namesodium 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate
PubChem CID23665411
Molecular FormulaC15H14NNaO3
Molecular Weight279.27 g/mol
Exact Mass279.09
IUPAC Namesodium 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate
SMILESCc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1.[Na+]
InChIInChI=1S/C15H15NO3.Na/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);/q;+1/p-1
InChIKeyQGUALMNFRILWRA-UHFFFAOYSA-M
XLogP-2.14
TPSA62.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 5-2.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

amino 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;ethane
CID 171511988
(2S)-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]propanoic acid
CID 70449011
2-[5-(4-bromobenzoyl)-1-methylpyrrol-2-yl]acetic acid
CID 18424149
2-(diethylamino)ethyl 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;hydrochloride
CID 67460465
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-(4-methoxyphenyl)benzoyl]-1-methylpyrrol-2-yl]acetic acid
CID 54131688
2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-N'-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]acetohydrazide
CID 3071123
[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]acetate
CID 70449727
2-[1-methyl-5-[4-(2-phenylethyl)benzoyl]pyrrol-2-yl]acetic acid
CID 67677357
(2S)-6-amino-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]hexanoic acid;hydrate
CID 70449139
3-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-1-phenylpropane-1-sulfonamide
CID 67611803
2-[1-methyl-5-[4-[3-(trifluoromethyl)phenyl]benzoyl]pyrrol-2-yl]acetic acid
CID 54424803

Frequently Asked Questions

What is the IUPAC name of sodium 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate?
The IUPAC name of sodium 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate (CID 23665411) is sodium 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate.
What is the SMILES notation for sodium 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate?
The canonical SMILES for sodium 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate is Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1.[Na+].
What is the InChIKey of sodium 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate?
The InChIKey is QGUALMNFRILWRA-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15NO3.Na/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);/q;+1/p-1.
What are the key properties of sodium 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate?
sodium 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate has a molecular weight of 279.27 g/mol, XLogP of -2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate is sourced from PubChem (CID 23665411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).