1-[4-acetyl-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone

C18H19NO4 — CID 666390

IUPAC1-[4-acetyl-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C(C)=O)c(C)n(Cc2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C18H19NO4/c1-10-17(12(3)20)18(13(4)21)11(2)19(10)8-14-5-6-15-16(7-14)23-9-22-15/h5-7H,8-9H2,1-4H3
InChIKeyUNPYVQFXMDTLHW-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.29
Rot. Bonds4

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

1-[4-acetyl-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 666390) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 1-[4-acetyl-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-acetyl-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID666390
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name1-[4-acetyl-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C(C)=O)c(C)n(Cc2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C18H19NO4/c1-10-17(12(3)20)18(13(4)21)11(2)19(10)8-14-5-6-15-16(7-14)23-9-22-15/h5-7H,8-9H2,1-4H3
InChIKeyUNPYVQFXMDTLHW-UHFFFAOYSA-N
XLogP3.29
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,1'-{1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethyl-1H-pyrrole-3,4-diyl}diethanone
CID 908388
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
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
2-chloro-1-{1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethyl-1H-pyrrol-3-yl}ethan-1-one
CID 2526884
ethyl 4-{[(1,3-benzodioxol-5-ylmethyl)amino]carbonyl}-1,3,5-trimethyl-1H-pyrrole-2-carboxylate
CID 3243289
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 3880720
1-(1-((1,3-dioxaindan-5-yl)methyl)-2,5-dimethyl-1H-pyrrol-3-yl)-2-chloroethan-1-one
CID 2412322
MgrA inhibitor, 2
CID 1478111
ethyl 4-{[(1,3-benzodioxol-5-ylmethyl)amino]carbonyl}-1-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3241651

Frequently Asked Questions

What is the IUPAC name of 1-[4-acetyl-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 1-[4-acetyl-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 666390) is 1-[4-acetyl-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[4-acetyl-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 1-[4-acetyl-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone is CC(=O)c1c(C(C)=O)c(C)n(Cc2ccc3c(c2)OCO3)c1C.
What is the InChIKey of 1-[4-acetyl-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is UNPYVQFXMDTLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-10-17(12(3)20)18(13(4)21)11(2)19(10)8-14-5-6-15-16(7-14)23-9-22-15/h5-7H,8-9H2,1-4H3.
What are the key properties of 1-[4-acetyl-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
1-[4-acetyl-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 313.35 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-acetyl-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 666390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).