1-[5-[3-chloro-1-(2-methylpropyl)pyrrol-2-yl]-3-methoxyfuran-2-yl]ethanone

C15H18ClNO3 — CID 126653047

IUPAC1-[5-[3-chloro-1-(2-methylpropyl)pyrrol-2-yl]-3-methoxyfuran-2-yl]ethanone
SMILESCOc1cc(-c2c(Cl)ccn2CC(C)C)oc1C(C)=O
InChIInChI=1S/C15H18ClNO3/c1-9(2)8-17-6-5-11(16)14(17)12-7-13(19-4)15(20-12)10(3)18/h5-7,9H,8H2,1-4H3
InChIKeyLEBUKSVJUVEPJT-UHFFFAOYSA-N
MW295.77 g/mol
LogP4.27
Rot. Bonds5

About 1-[5-[3-chloro-1-(2-methylpropyl)pyrrol-2-yl]-3-methoxyfuran-2-yl]ethanone

1-[5-[3-chloro-1-(2-methylpropyl)pyrrol-2-yl]-3-methoxyfuran-2-yl]ethanone (PubChem CID 126653047) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is 1-[5-[3-chloro-1-(2-methylpropyl)pyrrol-2-yl]-3-methoxyfuran-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[3-chloro-1-(2-methylpropyl)pyrrol-2-yl]-3-methoxyfuran-2-yl]ethanone
PubChem CID126653047
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Name1-[5-[3-chloro-1-(2-methylpropyl)pyrrol-2-yl]-3-methoxyfuran-2-yl]ethanone
SMILESCOc1cc(-c2c(Cl)ccn2CC(C)C)oc1C(C)=O
InChIInChI=1S/C15H18ClNO3/c1-9(2)8-17-6-5-11(16)14(17)12-7-13(19-4)15(20-12)10(3)18/h5-7,9H,8H2,1-4H3
InChIKeyLEBUKSVJUVEPJT-UHFFFAOYSA-N
XLogP4.27
TPSA44.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-yl]-2,4-dimethylpentan-1-one
CID 126653048
1-(5-amino-3-methoxyfuran-2-yl)ethanone
CID 96635196
3-(6-chloro-5-methoxyindol-1-yl)propanoic acid
CID 82499558
1-[5-(4-chloro-3-methoxyphenyl)furan-2-yl]ethanone
CID 107622692
N-(3-chloro-4-methoxyphenyl)-6-methyl-3-(2-methylpropyl)-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
CID 53209384
1-(3-chloro-4-methoxyphenyl)-3-methylbutan-1-one
CID 43161730
1-(4-chloro-3-methoxyphenyl)ethanone
CID 18699227
3-(6-chloro-5-methoxyindol-1-yl)propan-1-ol
CID 83944491
1-(3-methoxyfuran-2-yl)ethanone
CID 23271201
N-(3-chloro-4-methoxyphenyl)-4-(2-methylpropyl)piperazine-1-carboxamide
CID 113103998
4-hydroxy-1-(2-methylpropyl)pyridin-2-one
CID 105433433
6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylic acid
CID 3566558

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-chloro-1-(2-methylpropyl)pyrrol-2-yl]-3-methoxyfuran-2-yl]ethanone?
The IUPAC name of 1-[5-[3-chloro-1-(2-methylpropyl)pyrrol-2-yl]-3-methoxyfuran-2-yl]ethanone (CID 126653047) is 1-[5-[3-chloro-1-(2-methylpropyl)pyrrol-2-yl]-3-methoxyfuran-2-yl]ethanone.
What is the SMILES notation for 1-[5-[3-chloro-1-(2-methylpropyl)pyrrol-2-yl]-3-methoxyfuran-2-yl]ethanone?
The canonical SMILES for 1-[5-[3-chloro-1-(2-methylpropyl)pyrrol-2-yl]-3-methoxyfuran-2-yl]ethanone is COc1cc(-c2c(Cl)ccn2CC(C)C)oc1C(C)=O.
What is the InChIKey of 1-[5-[3-chloro-1-(2-methylpropyl)pyrrol-2-yl]-3-methoxyfuran-2-yl]ethanone?
The InChIKey is LEBUKSVJUVEPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-9(2)8-17-6-5-11(16)14(17)12-7-13(19-4)15(20-12)10(3)18/h5-7,9H,8H2,1-4H3.
What are the key properties of 1-[5-[3-chloro-1-(2-methylpropyl)pyrrol-2-yl]-3-methoxyfuran-2-yl]ethanone?
1-[5-[3-chloro-1-(2-methylpropyl)pyrrol-2-yl]-3-methoxyfuran-2-yl]ethanone has a molecular weight of 295.77 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-chloro-1-(2-methylpropyl)pyrrol-2-yl]-3-methoxyfuran-2-yl]ethanone is sourced from PubChem (CID 126653047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).