4-(5-bromo-1,2-dimethylindol-3-yl)butan-2-one

C14H16BrNO — CID 82502307

IUPAC4-(5-bromo-1,2-dimethylindol-3-yl)butan-2-one
SMILESCC(=O)CCc1c(C)n(C)c2ccc(Br)cc12
InChIInChI=1S/C14H16BrNO/c1-9(17)4-6-12-10(2)16(3)14-7-5-11(15)8-13(12)14/h5,7-8H,4,6H2,1-3H3
InChIKeyOCHVTTTXPFBPBZ-UHFFFAOYSA-N
MW294.19 g/mol
LogP3.77
Rot. Bonds3

About 4-(5-bromo-1,2-dimethylindol-3-yl)butan-2-one

4-(5-bromo-1,2-dimethylindol-3-yl)butan-2-one (PubChem CID 82502307) has the molecular formula C14H16BrNO and a molecular weight of 294.19 g/mol. Its IUPAC name is 4-(5-bromo-1,2-dimethylindol-3-yl)butan-2-one.

Molecular Properties

Compound Name4-(5-bromo-1,2-dimethylindol-3-yl)butan-2-one
PubChem CID82502307
Molecular FormulaC14H16BrNO
Molecular Weight294.19 g/mol
Exact Mass293.04
IUPAC Name4-(5-bromo-1,2-dimethylindol-3-yl)butan-2-one
SMILESCC(=O)CCc1c(C)n(C)c2ccc(Br)cc12
InChIInChI=1S/C14H16BrNO/c1-9(17)4-6-12-10(2)16(3)14-7-5-11(15)8-13(12)14/h5,7-8H,4,6H2,1-3H3
InChIKeyOCHVTTTXPFBPBZ-UHFFFAOYSA-N
XLogP3.77
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-(5-bromo-1,2-dimethylindol-3-yl)acetamide
CID 82502196
2-(5-bromo-1,2-dimethylindol-3-yl)-N-methylethanamine
CID 82502211
3-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]propanoic acid
CID 22148971
4-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]butanoic acid
CID 58120304
methyl 4-(1,2,5-trimethylindol-3-yl)butanoate
CID 170946702
4-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]butanoic acid
CID 19041730
4-(5-methoxy-1,2-dimethylindol-3-yl)butanoic acid
CID 82500817
4-(7-ethyl-1,2-dimethylindol-3-yl)butan-2-one
CID 82497423
2-[5-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]ethanol
CID 84645936
3-(6-bromo-1-cyclopropyl-2-methyl-4-oxoquinolin-3-yl)propanoic acid
CID 82252911
2,10-dibromo-5,7-dimethylindolo[2,3-b]carbazole-6-carboxylic acid
CID 22025396
4-[5-bromo-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-one
CID 799488

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-1,2-dimethylindol-3-yl)butan-2-one?
The IUPAC name of 4-(5-bromo-1,2-dimethylindol-3-yl)butan-2-one (CID 82502307) is 4-(5-bromo-1,2-dimethylindol-3-yl)butan-2-one.
What is the SMILES notation for 4-(5-bromo-1,2-dimethylindol-3-yl)butan-2-one?
The canonical SMILES for 4-(5-bromo-1,2-dimethylindol-3-yl)butan-2-one is CC(=O)CCc1c(C)n(C)c2ccc(Br)cc12.
What is the InChIKey of 4-(5-bromo-1,2-dimethylindol-3-yl)butan-2-one?
The InChIKey is OCHVTTTXPFBPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO/c1-9(17)4-6-12-10(2)16(3)14-7-5-11(15)8-13(12)14/h5,7-8H,4,6H2,1-3H3.
What are the key properties of 4-(5-bromo-1,2-dimethylindol-3-yl)butan-2-one?
4-(5-bromo-1,2-dimethylindol-3-yl)butan-2-one has a molecular weight of 294.19 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-1,2-dimethylindol-3-yl)butan-2-one is sourced from PubChem (CID 82502307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).