4-(6-fluoro-2-methyl-1H-indol-3-yl)butan-2-one

C13H14FNO — CID 82493826

IUPAC4-(6-fluoro-2-methyl-1H-indol-3-yl)butan-2-one
SMILESCC(=O)CCc1c(C)[nH]c2cc(F)ccc12
InChIInChI=1S/C13H14FNO/c1-8(16)3-5-11-9(2)15-13-7-10(14)4-6-12(11)13/h4,6-7,15H,3,5H2,1-2H3
InChIKeyUHRVBKJSMKPDFZ-UHFFFAOYSA-N
MW219.26 g/mol
LogP3.14
Rot. Bonds3

About 4-(6-fluoro-2-methyl-1H-indol-3-yl)butan-2-one

4-(6-fluoro-2-methyl-1H-indol-3-yl)butan-2-one (PubChem CID 82493826) has the molecular formula C13H14FNO and a molecular weight of 219.26 g/mol. Its IUPAC name is 4-(6-fluoro-2-methyl-1H-indol-3-yl)butan-2-one.

Molecular Properties

Compound Name4-(6-fluoro-2-methyl-1H-indol-3-yl)butan-2-one
PubChem CID82493826
Molecular FormulaC13H14FNO
Molecular Weight219.26 g/mol
Exact Mass219.11
IUPAC Name4-(6-fluoro-2-methyl-1H-indol-3-yl)butan-2-one
SMILESCC(=O)CCc1c(C)[nH]c2cc(F)ccc12
InChIInChI=1S/C13H14FNO/c1-8(16)3-5-11-9(2)15-13-7-10(14)4-6-12(11)13/h4,6-7,15H,3,5H2,1-2H3
InChIKeyUHRVBKJSMKPDFZ-UHFFFAOYSA-N
XLogP3.14
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(6-fluoro-2-methyl-1H-indol-3-yl)propanenitrile
CID 82491568
N-[2-(6-fluoro-2-methyl-1H-indol-3-yl)ethyl]-2-methylpropan-2-amine
CID 82498821
4-(6-fluoro-1H-indol-3-yl)butan-2-one
CID 28806457
5-(2-methyl-1H-indol-3-yl)pentan-2-one
CID 116927762
3-(6-bromo-2-methyl-1H-indol-3-yl)propanoic acid
CID 28806785
6-fluoro-2-methyl-1H-indole-3-carboxylic acid
CID 82402312
2-[(6-fluoro-2-methyl-1H-indol-3-yl)methyl]cyclopentan-1-ol
CID 84632825
methyl 6-fluoro-3-(3-methoxy-3-oxopropyl)-1H-indole-2-carboxylate
CID 175775823
4-(6-chloro-2,7-dimethyl-1H-indol-3-yl)butan-2-one
CID 82499106
1-[[3-(dimethylamino)cyclobutyl]methyl]-3-[2-(6-fluoro-2-methyl-1H-indol-3-yl)ethyl]urea
CID 166249715
cis-(1R,3S)-3-amino-N-[2-(6-fluoro-2-methyl-1H-indol-3-yl)ethyl]cyclohexane-1-carboxamide
CID 166276508
N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]pentanamide
CID 113085879

Frequently Asked Questions

What is the IUPAC name of 4-(6-fluoro-2-methyl-1H-indol-3-yl)butan-2-one?
The IUPAC name of 4-(6-fluoro-2-methyl-1H-indol-3-yl)butan-2-one (CID 82493826) is 4-(6-fluoro-2-methyl-1H-indol-3-yl)butan-2-one.
What is the SMILES notation for 4-(6-fluoro-2-methyl-1H-indol-3-yl)butan-2-one?
The canonical SMILES for 4-(6-fluoro-2-methyl-1H-indol-3-yl)butan-2-one is CC(=O)CCc1c(C)[nH]c2cc(F)ccc12.
What is the InChIKey of 4-(6-fluoro-2-methyl-1H-indol-3-yl)butan-2-one?
The InChIKey is UHRVBKJSMKPDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO/c1-8(16)3-5-11-9(2)15-13-7-10(14)4-6-12(11)13/h4,6-7,15H,3,5H2,1-2H3.
What are the key properties of 4-(6-fluoro-2-methyl-1H-indol-3-yl)butan-2-one?
4-(6-fluoro-2-methyl-1H-indol-3-yl)butan-2-one has a molecular weight of 219.26 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-fluoro-2-methyl-1H-indol-3-yl)butan-2-one is sourced from PubChem (CID 82493826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).