1-(5-fluoro-3-methyl-1H-indol-2-yl)butan-1-one

C13H14FNO — CID 162435460

IUPAC1-(5-fluoro-3-methyl-1H-indol-2-yl)butan-1-one
SMILESCCCC(=O)c1[nH]c2ccc(F)cc2c1C
InChIInChI=1S/C13H14FNO/c1-3-4-12(16)13-8(2)10-7-9(14)5-6-11(10)15-13/h5-7,15H,3-4H2,1-2H3
InChIKeySYKFSPZLWMMAMH-UHFFFAOYSA-N
MW219.26 g/mol
LogP3.60
Rot. Bonds3

About 1-(5-fluoro-3-methyl-1H-indol-2-yl)butan-1-one

1-(5-fluoro-3-methyl-1H-indol-2-yl)butan-1-one (PubChem CID 162435460) has the molecular formula C13H14FNO and a molecular weight of 219.26 g/mol. Its IUPAC name is 1-(5-fluoro-3-methyl-1H-indol-2-yl)butan-1-one.

Molecular Properties

Compound Name1-(5-fluoro-3-methyl-1H-indol-2-yl)butan-1-one
PubChem CID162435460
Molecular FormulaC13H14FNO
Molecular Weight219.26 g/mol
Exact Mass219.11
IUPAC Name1-(5-fluoro-3-methyl-1H-indol-2-yl)butan-1-one
SMILESCCCC(=O)c1[nH]c2ccc(F)cc2c1C
InChIInChI=1S/C13H14FNO/c1-3-4-12(16)13-8(2)10-7-9(14)5-6-11(10)15-13/h5-7,15H,3-4H2,1-2H3
InChIKeySYKFSPZLWMMAMH-UHFFFAOYSA-N
XLogP3.60
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 ≤ 53.60
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

5-fluoro-3-methyl-1H-indole-2-carboxylic acid
CID 1132967
ethane;1-(5-fluoro-3-methyl-1H-indol-2-yl)-3-methylbutan-1-one
CID 162435430
1-(5-benzyl-3-methyl-1H-indol-2-yl)butan-1-one;ethane
CID 143773476
(5-fluoro-3-methyl-1H-indol-2-yl)-piperidin-1-ylmethanone
CID 113204518
5-fluoro-3-methyl-2-propyl-1H-indole
CID 72942274
3-(carboxymethyl)-5-fluoro-1H-indole-2-carboxylic acid
CID 18780519
N-ethyl-5-fluoro-3-methyl-N-(3-methylphenyl)-1H-indole-2-carboxamide
CID 113204665
ethyl 3-ethyl-5-fluoro-1H-indole-2-carboxylate
CID 18986264
3-(2-aminopropyl)-5-fluoro-1H-indole-2-carboxylic acid
CID 170891713
5-fluoro-3-methyl-N-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxamide
CID 113204635
2-O-ethyl 3-O-methyl 5-fluoro-1H-indole-2,3-dicarboxylate
CID 138980470
5-fluoro-3-methyl-N-(3,4,5-trimethoxyphenyl)-1H-indole-2-carboxamide
CID 113204658

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-3-methyl-1H-indol-2-yl)butan-1-one?
The IUPAC name of 1-(5-fluoro-3-methyl-1H-indol-2-yl)butan-1-one (CID 162435460) is 1-(5-fluoro-3-methyl-1H-indol-2-yl)butan-1-one.
What is the SMILES notation for 1-(5-fluoro-3-methyl-1H-indol-2-yl)butan-1-one?
The canonical SMILES for 1-(5-fluoro-3-methyl-1H-indol-2-yl)butan-1-one is CCCC(=O)c1[nH]c2ccc(F)cc2c1C.
What is the InChIKey of 1-(5-fluoro-3-methyl-1H-indol-2-yl)butan-1-one?
The InChIKey is SYKFSPZLWMMAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO/c1-3-4-12(16)13-8(2)10-7-9(14)5-6-11(10)15-13/h5-7,15H,3-4H2,1-2H3.
What are the key properties of 1-(5-fluoro-3-methyl-1H-indol-2-yl)butan-1-one?
1-(5-fluoro-3-methyl-1H-indol-2-yl)butan-1-one has a molecular weight of 219.26 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-3-methyl-1H-indol-2-yl)butan-1-one is sourced from PubChem (CID 162435460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).