[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-phenylbutanoate

C25H27NO3 — CID 16504398

IUPAC[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-phenylbutanoate
SMILESCc1cc(C(=O)COC(=O)CC(C)c2ccccc2)c(C)n1Cc1ccccc1
InChIInChI=1S/C25H27NO3/c1-18(22-12-8-5-9-13-22)14-25(28)29-17-24(27)23-15-19(2)26(20(23)3)16-21-10-6-4-7-11-21/h4-13,15,18H,14,16-17H2,1-3H3
InChIKeyJPGOCISDNFHERJ-UHFFFAOYSA-N
MW389.50 g/mol
LogP5.07
Rot. Bonds8

About [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-phenylbutanoate

[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-phenylbutanoate (PubChem CID 16504398) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-phenylbutanoate.

Molecular Properties

Compound Name[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-phenylbutanoate
PubChem CID16504398
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Name[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-phenylbutanoate
SMILESCc1cc(C(=O)COC(=O)CC(C)c2ccccc2)c(C)n1Cc1ccccc1
InChIInChI=1S/C25H27NO3/c1-18(22-12-8-5-9-13-22)14-25(28)29-17-24(27)23-15-19(2)26(20(23)3)16-21-10-6-4-7-11-21/h4-13,15,18H,14,16-17H2,1-3H3
InChIKeyJPGOCISDNFHERJ-UHFFFAOYSA-N
XLogP5.07
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227656
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355281
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 7846817
[2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7224041
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7854113
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-acetamidopropanoate
CID 7197621
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 30886046
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-chlorobenzoate
CID 7860046
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] pyridine-2-carboxylate
CID 7477490
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 7726496
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 16565678
[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-phenoxypropanoate
CID 7833469

Frequently Asked Questions

What is the IUPAC name of [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-phenylbutanoate?
The IUPAC name of [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-phenylbutanoate (CID 16504398) is [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-phenylbutanoate.
What is the SMILES notation for [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-phenylbutanoate?
The canonical SMILES for [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-phenylbutanoate is Cc1cc(C(=O)COC(=O)CC(C)c2ccccc2)c(C)n1Cc1ccccc1.
What is the InChIKey of [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-phenylbutanoate?
The InChIKey is JPGOCISDNFHERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3/c1-18(22-12-8-5-9-13-22)14-25(28)29-17-24(27)23-15-19(2)26(20(23)3)16-21-10-6-4-7-11-21/h4-13,15,18H,14,16-17H2,1-3H3.
What are the key properties of [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-phenylbutanoate?
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-phenylbutanoate has a molecular weight of 389.50 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-phenylbutanoate is sourced from PubChem (CID 16504398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).