2-[1-methyl-5-[4-(2-phenylethyl)benzoyl]pyrrol-2-yl]acetic acid

C22H21NO3 — CID 67677357

IUPAC2-[1-methyl-5-[4-(2-phenylethyl)benzoyl]pyrrol-2-yl]acetic acid
SMILESCn1c(CC(=O)O)ccc1C(=O)c1ccc(CCc2ccccc2)cc1
InChIInChI=1S/C22H21NO3/c1-23-19(15-21(24)25)13-14-20(23)22(26)18-11-9-17(10-12-18)8-7-16-5-3-2-4-6-16/h2-6,9-14H,7-8,15H2,1H3,(H,24,25)
InChIKeyITYCDMRYOOQYNY-UHFFFAOYSA-N
MW347.41 g/mol
LogP3.67
Rot. Bonds7

About 2-[1-methyl-5-[4-(2-phenylethyl)benzoyl]pyrrol-2-yl]acetic acid

2-[1-methyl-5-[4-(2-phenylethyl)benzoyl]pyrrol-2-yl]acetic acid (PubChem CID 67677357) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is 2-[1-methyl-5-[4-(2-phenylethyl)benzoyl]pyrrol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-methyl-5-[4-(2-phenylethyl)benzoyl]pyrrol-2-yl]acetic acid
PubChem CID67677357
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name2-[1-methyl-5-[4-(2-phenylethyl)benzoyl]pyrrol-2-yl]acetic acid
SMILESCn1c(CC(=O)O)ccc1C(=O)c1ccc(CCc2ccccc2)cc1
InChIInChI=1S/C22H21NO3/c1-23-19(15-21(24)25)13-14-20(23)22(26)18-11-9-17(10-12-18)8-7-16-5-3-2-4-6-16/h2-6,9-14H,7-8,15H2,1H3,(H,24,25)
InChIKeyITYCDMRYOOQYNY-UHFFFAOYSA-N
XLogP3.67
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-[4-[benzyl(methyl)carbamoyl]benzoyl]-1-methylpyrrol-2-yl]acetic acid
CID 54559909
2-[5-(4-bromobenzoyl)-1-methylpyrrol-2-yl]acetic acid
CID 18424149
2-[5-[4-[(4-butylphenyl)methoxy]benzoyl]-1-methylpyrrol-2-yl]acetic acid
CID 54002520
2-[5-[4-(4-methoxyphenyl)benzoyl]-1-methylpyrrol-2-yl]acetic acid
CID 54131688
3-[4-[1-methyl-5-(2-oxoethyl)pyrrole-2-carbonyl]phenyl]propanoic acid
CID 173101436
2-[1-methyl-5-(thiophene-2-carbonyl)pyrrol-2-yl]acetic acid
CID 18424377
2-[5-[3-(benzhydrylamino)benzoyl]-1-methylpyrrol-2-yl]acetic acid
CID 57224798
2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid
CID 67705084
sodium 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate
CID 23665411
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-(1,5-dimethylpyrrol-2-yl)acetic acid
CID 23460407

Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-5-[4-(2-phenylethyl)benzoyl]pyrrol-2-yl]acetic acid?
The IUPAC name of 2-[1-methyl-5-[4-(2-phenylethyl)benzoyl]pyrrol-2-yl]acetic acid (CID 67677357) is 2-[1-methyl-5-[4-(2-phenylethyl)benzoyl]pyrrol-2-yl]acetic acid.
What is the SMILES notation for 2-[1-methyl-5-[4-(2-phenylethyl)benzoyl]pyrrol-2-yl]acetic acid?
The canonical SMILES for 2-[1-methyl-5-[4-(2-phenylethyl)benzoyl]pyrrol-2-yl]acetic acid is Cn1c(CC(=O)O)ccc1C(=O)c1ccc(CCc2ccccc2)cc1.
What is the InChIKey of 2-[1-methyl-5-[4-(2-phenylethyl)benzoyl]pyrrol-2-yl]acetic acid?
The InChIKey is ITYCDMRYOOQYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3/c1-23-19(15-21(24)25)13-14-20(23)22(26)18-11-9-17(10-12-18)8-7-16-5-3-2-4-6-16/h2-6,9-14H,7-8,15H2,1H3,(H,24,25).
What are the key properties of 2-[1-methyl-5-[4-(2-phenylethyl)benzoyl]pyrrol-2-yl]acetic acid?
2-[1-methyl-5-[4-(2-phenylethyl)benzoyl]pyrrol-2-yl]acetic acid has a molecular weight of 347.41 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-5-[4-(2-phenylethyl)benzoyl]pyrrol-2-yl]acetic acid is sourced from PubChem (CID 67677357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).