1-[4-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone

C20H25NO4 — CID 908388

IUPAC1-[4-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOc1ccc(CCn2c(C)c(C(C)=O)c(C(C)=O)c2C)cc1OC
InChIInChI=1S/C20H25NO4/c1-12-19(14(3)22)20(15(4)23)13(2)21(12)10-9-16-7-8-17(24-5)18(11-16)25-6/h7-8,11H,9-10H2,1-6H3
InChIKeyCEDWOGPSKCAVLP-UHFFFAOYSA-N
MW343.42 g/mol
LogP3.77
Rot. Bonds7

About 1-[4-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone

1-[4-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 908388) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is 1-[4-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID908388
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name1-[4-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOc1ccc(CCn2c(C)c(C(C)=O)c(C(C)=O)c2C)cc1OC
InChIInChI=1S/C20H25NO4/c1-12-19(14(3)22)20(15(4)23)13(2)21(12)10-9-16-7-8-17(24-5)18(11-16)25-6/h7-8,11H,9-10H2,1-6H3
InChIKeyCEDWOGPSKCAVLP-UHFFFAOYSA-N
XLogP3.77
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[2-(3,4-Dimethoxyphenyl)ethyl]-5-methoxy-2-methylindol-3-yl]ethanone
CID 1150667
[2-(2,5-Dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 2398662
1-[4-Acetyl-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 666390
ethyl 1-(2,3-dimethoxybenzyl)-2,4,5-trimethyl-1H-pyrrole-3-carboxylate
CID 915889
Ethyl 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 4549814
1-[4-(4-methoxyphenyl)-1,2,5-trimethyl-1H-pyrrol-3-yl]ethanone
CID 1201626
ethyl 1-(2,3-dimethoxybenzyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 658742
diethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethyl-1H-pyrrole-3,4-dicarboxylate
CID 1418715
diethyl 2,5-dimethyl-1-(3,4,5-trimethoxybenzyl)-1H-pyrrole-3,4-dicarboxylate
CID 1898833
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]ethanone
CID 2112925
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2424508
2-chloro-1-{1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethyl-1H-pyrrol-3-yl}ethan-1-one
CID 2526884

Frequently Asked Questions

What is the IUPAC name of 1-[4-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 1-[4-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone (CID 908388) is 1-[4-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[4-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 1-[4-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone is COc1ccc(CCn2c(C)c(C(C)=O)c(C(C)=O)c2C)cc1OC.
What is the InChIKey of 1-[4-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is CEDWOGPSKCAVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-12-19(14(3)22)20(15(4)23)13(2)21(12)10-9-16-7-8-17(24-5)18(11-16)25-6/h7-8,11H,9-10H2,1-6H3.
What are the key properties of 1-[4-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?
1-[4-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 343.42 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 908388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).