1-(3-bromo-2-methylindol-1-yl)-3-methoxypropan-2-one

C13H14BrNO2 — CID 107507755

IUPAC1-(3-bromo-2-methylindol-1-yl)-3-methoxypropan-2-one
SMILESCOCC(=O)Cn1c(C)c(Br)c2ccccc21
InChIInChI=1S/C13H14BrNO2/c1-9-13(14)11-5-3-4-6-12(11)15(9)7-10(16)8-17-2/h3-6H,7-8H2,1-2H3
InChIKeyCVJPUKVBQLSXRL-UHFFFAOYSA-N
MW296.16 g/mol
LogP2.93
Rot. Bonds4

About 1-(3-bromo-2-methylindol-1-yl)-3-methoxypropan-2-one

1-(3-bromo-2-methylindol-1-yl)-3-methoxypropan-2-one (PubChem CID 107507755) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 1-(3-bromo-2-methylindol-1-yl)-3-methoxypropan-2-one.

Molecular Properties

Compound Name1-(3-bromo-2-methylindol-1-yl)-3-methoxypropan-2-one
PubChem CID107507755
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name1-(3-bromo-2-methylindol-1-yl)-3-methoxypropan-2-one
SMILESCOCC(=O)Cn1c(C)c(Br)c2ccccc21
InChIInChI=1S/C13H14BrNO2/c1-9-13(14)11-5-3-4-6-12(11)15(9)7-10(16)8-17-2/h3-6H,7-8H2,1-2H3
InChIKeyCVJPUKVBQLSXRL-UHFFFAOYSA-N
XLogP2.93
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromo-2-methylindol-1-yl)-1-(2-chlorophenyl)ethanone
CID 63568306
1-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]-3-methylurea
CID 47383615
N-(2-amino-2-oxoethyl)-2-(3-bromo-2-methylindol-1-yl)-N-methylacetamide
CID 47414841
hydrazinyl 3-(3-bromo-2-methylindol-1-yl)propanoate
CID 66338796
2-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]propanoic acid
CID 119225645
2-(3-bromo-2-methylindol-1-yl)-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 47049057
(4-acetamidophenyl) 2-(3-bromo-2-methylindol-1-yl)acetate
CID 60551156
2-(3-bromo-2-methylindol-1-yl)-N-ethyl-N-(2-hydroxyethyl)acetamide
CID 78901896
2-(3-bromo-2-methylindol-1-yl)ethanamine
CID 62830447
2-(3-bromo-2-methylindol-1-yl)-N-[2-(methanesulfonamido)phenyl]acetamide
CID 52714750
1-[4-[2-(3-bromo-2-methylindol-1-yl)acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 52660719
3-(3-bromo-2-methylindol-1-yl)propanal
CID 63038889

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methylindol-1-yl)-3-methoxypropan-2-one?
The IUPAC name of 1-(3-bromo-2-methylindol-1-yl)-3-methoxypropan-2-one (CID 107507755) is 1-(3-bromo-2-methylindol-1-yl)-3-methoxypropan-2-one.
What is the SMILES notation for 1-(3-bromo-2-methylindol-1-yl)-3-methoxypropan-2-one?
The canonical SMILES for 1-(3-bromo-2-methylindol-1-yl)-3-methoxypropan-2-one is COCC(=O)Cn1c(C)c(Br)c2ccccc21.
What is the InChIKey of 1-(3-bromo-2-methylindol-1-yl)-3-methoxypropan-2-one?
The InChIKey is CVJPUKVBQLSXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-9-13(14)11-5-3-4-6-12(11)15(9)7-10(16)8-17-2/h3-6H,7-8H2,1-2H3.
What are the key properties of 1-(3-bromo-2-methylindol-1-yl)-3-methoxypropan-2-one?
1-(3-bromo-2-methylindol-1-yl)-3-methoxypropan-2-one has a molecular weight of 296.16 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-methylindol-1-yl)-3-methoxypropan-2-one is sourced from PubChem (CID 107507755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).