ethane;1-(5-fluoro-3-methyl-1H-indol-2-yl)-3-methylbutan-1-one

C16H22FNO — CID 162435430

IUPACethane;1-(5-fluoro-3-methyl-1H-indol-2-yl)-3-methylbutan-1-one
SMILESCC.Cc1c(C(=O)CC(C)C)[nH]c2ccc(F)cc12
InChIInChI=1S/C14H16FNO.C2H6/c1-8(2)6-13(17)14-9(3)11-7-10(15)4-5-12(11)16-14;1-2/h4-5,7-8,16H,6H2,1-3H3;1-2H3
InChIKeyUAWGSXHZQQKKMR-UHFFFAOYSA-N
MW263.36 g/mol
LogP4.87
Rot. Bonds3

About ethane;1-(5-fluoro-3-methyl-1H-indol-2-yl)-3-methylbutan-1-one

ethane;1-(5-fluoro-3-methyl-1H-indol-2-yl)-3-methylbutan-1-one (PubChem CID 162435430) has the molecular formula C16H22FNO and a molecular weight of 263.36 g/mol. Its IUPAC name is ethane;1-(5-fluoro-3-methyl-1H-indol-2-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Nameethane;1-(5-fluoro-3-methyl-1H-indol-2-yl)-3-methylbutan-1-one
PubChem CID162435430
Molecular FormulaC16H22FNO
Molecular Weight263.36 g/mol
Exact Mass263.17
IUPAC Nameethane;1-(5-fluoro-3-methyl-1H-indol-2-yl)-3-methylbutan-1-one
SMILESCC.Cc1c(C(=O)CC(C)C)[nH]c2ccc(F)cc12
InChIInChI=1S/C14H16FNO.C2H6/c1-8(2)6-13(17)14-9(3)11-7-10(15)4-5-12(11)16-14;1-2/h4-5,7-8,16H,6H2,1-3H3;1-2H3
InChIKeyUAWGSXHZQQKKMR-UHFFFAOYSA-N
XLogP4.87
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 54.87
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

1-(5-fluoro-3-methyl-1H-indol-2-yl)butan-1-one
CID 162435460
5-fluoro-3-methyl-1H-indole-2-carboxylic acid
CID 1132967
3-(2-aminopropyl)-5-fluoro-1H-indole-2-carboxylic acid
CID 170891713
3-(5-fluoro-3-methyl-1H-indol-2-yl)-2-methylpropanoic acid
CID 83859681
(5-fluoro-3-methyl-1H-indol-2-yl)-piperidin-1-ylmethanone
CID 113204518
3-(carboxymethyl)-5-fluoro-1H-indole-2-carboxylic acid
CID 18780519
ethyl 3-ethyl-5-fluoro-1H-indole-2-carboxylate
CID 18986264
1-(5-fluoro-2-methyl-1H-indol-3-yl)-2-methylpropan-1-one
CID 82079500
N-ethyl-5-fluoro-3-methyl-N-(3-methylphenyl)-1H-indole-2-carboxamide
CID 113204665
5-fluoro-3-methyl-N-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxamide
CID 113204635
5-fluoro-3-methyl-N-(3,4,5-trimethoxyphenyl)-1H-indole-2-carboxamide
CID 113204658
5-fluoro-3-methyl-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]-1H-indole-2-carboxamide
CID 137001781

Frequently Asked Questions

What is the IUPAC name of ethane;1-(5-fluoro-3-methyl-1H-indol-2-yl)-3-methylbutan-1-one?
The IUPAC name of ethane;1-(5-fluoro-3-methyl-1H-indol-2-yl)-3-methylbutan-1-one (CID 162435430) is ethane;1-(5-fluoro-3-methyl-1H-indol-2-yl)-3-methylbutan-1-one.
What is the SMILES notation for ethane;1-(5-fluoro-3-methyl-1H-indol-2-yl)-3-methylbutan-1-one?
The canonical SMILES for ethane;1-(5-fluoro-3-methyl-1H-indol-2-yl)-3-methylbutan-1-one is CC.Cc1c(C(=O)CC(C)C)[nH]c2ccc(F)cc12.
What is the InChIKey of ethane;1-(5-fluoro-3-methyl-1H-indol-2-yl)-3-methylbutan-1-one?
The InChIKey is UAWGSXHZQQKKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO.C2H6/c1-8(2)6-13(17)14-9(3)11-7-10(15)4-5-12(11)16-14;1-2/h4-5,7-8,16H,6H2,1-3H3;1-2H3.
What are the key properties of ethane;1-(5-fluoro-3-methyl-1H-indol-2-yl)-3-methylbutan-1-one?
ethane;1-(5-fluoro-3-methyl-1H-indol-2-yl)-3-methylbutan-1-one has a molecular weight of 263.36 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(5-fluoro-3-methyl-1H-indol-2-yl)-3-methylbutan-1-one is sourced from PubChem (CID 162435430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).