1-[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrol-3-yl]propan-1-one

C15H16BrNO2 — CID 79098854

IUPAC1-[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrol-3-yl]propan-1-one
SMILESCCC(=O)c1ccn(Cc2ccc(OC)c(Br)c2)c1
InChIInChI=1S/C15H16BrNO2/c1-3-14(18)12-6-7-17(10-12)9-11-4-5-15(19-2)13(16)8-11/h4-8,10H,3,9H2,1-2H3
InChIKeyMTIOKCOVQMLPDR-UHFFFAOYSA-N
MW322.20 g/mol
LogP3.90
Rot. Bonds5

About 1-[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrol-3-yl]propan-1-one

1-[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrol-3-yl]propan-1-one (PubChem CID 79098854) has the molecular formula C15H16BrNO2 and a molecular weight of 322.20 g/mol. Its IUPAC name is 1-[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrol-3-yl]propan-1-one
PubChem CID79098854
Molecular FormulaC15H16BrNO2
Molecular Weight322.20 g/mol
Exact Mass321.04
IUPAC Name1-[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrol-3-yl]propan-1-one
SMILESCCC(=O)c1ccn(Cc2ccc(OC)c(Br)c2)c1
InChIInChI=1S/C15H16BrNO2/c1-3-14(18)12-6-7-17(10-12)9-11-4-5-15(19-2)13(16)8-11/h4-8,10H,3,9H2,1-2H3
InChIKeyMTIOKCOVQMLPDR-UHFFFAOYSA-N
XLogP3.90
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[(3,4-dimethoxyphenyl)methyl]pyrrol-3-yl]butan-1-one
CID 79109962
1-[(3-bromo-4-methoxyphenyl)methyl]pyridin-4-one
CID 55127426
1-[(3,4-dimethoxyphenyl)methyl]pyrrole-3-carboxylic acid
CID 79103442
1-[(3-bromo-4-methoxyphenyl)methyl]-2-oxopyridine-4-carboxylic acid
CID 82901962
5-[(3-acetylpyrrol-1-yl)methyl]-2-methoxybenzonitrile
CID 79107365
[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrol-3-yl]-cyclopropylmethanamine
CID 79103220
1-[(3-bromo-4-methoxyphenyl)methyl]imidazole-4-carbaldehyde
CID 106716779
1-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrol-3-yl]ethanone
CID 79107568
1-[1-[(3-methoxyphenyl)methyl]pyrrol-3-yl]butan-1-one
CID 79105455
1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-3-yl]ethanone
CID 79106520
N-[(3-bromo-4-methoxyphenyl)methyl]propanamide
CID 110780657
1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrol-3-yl]propan-1-one
CID 115981037

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrol-3-yl]propan-1-one?
The IUPAC name of 1-[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrol-3-yl]propan-1-one (CID 79098854) is 1-[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrol-3-yl]propan-1-one.
What is the SMILES notation for 1-[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrol-3-yl]propan-1-one?
The canonical SMILES for 1-[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrol-3-yl]propan-1-one is CCC(=O)c1ccn(Cc2ccc(OC)c(Br)c2)c1.
What is the InChIKey of 1-[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrol-3-yl]propan-1-one?
The InChIKey is MTIOKCOVQMLPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2/c1-3-14(18)12-6-7-17(10-12)9-11-4-5-15(19-2)13(16)8-11/h4-8,10H,3,9H2,1-2H3.
What are the key properties of 1-[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrol-3-yl]propan-1-one?
1-[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrol-3-yl]propan-1-one has a molecular weight of 322.20 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrol-3-yl]propan-1-one is sourced from PubChem (CID 79098854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).