ethane;(4-fluoro-1H-indol-3-yl)methyl-trimethylazanium

C16H28FN2+ — CID 143652752

IUPACethane;(4-fluoro-1H-indol-3-yl)methyl-trimethylazanium
SMILESCC.CC.C[N+](C)(C)Cc1c[nH]c2cccc(F)c12
InChIInChI=1S/C12H16FN2.2C2H6/c1-15(2,3)8-9-7-14-11-6-4-5-10(13)12(9)11;2*1-2/h4-7,14H,8H2,1-3H3;2*1-2H3/q+1;;
InChIKeyCXHOOFKVJUVKGT-UHFFFAOYSA-N
MW267.41 g/mol
LogP4.57
Rot. Bonds2

About ethane;(4-fluoro-1H-indol-3-yl)methyl-trimethylazanium

ethane;(4-fluoro-1H-indol-3-yl)methyl-trimethylazanium (PubChem CID 143652752) has the molecular formula C16H28FN2+ and a molecular weight of 267.41 g/mol. Its IUPAC name is ethane;(4-fluoro-1H-indol-3-yl)methyl-trimethylazanium.

Molecular Properties

Compound Nameethane;(4-fluoro-1H-indol-3-yl)methyl-trimethylazanium
PubChem CID143652752
Molecular FormulaC16H28FN2+
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Nameethane;(4-fluoro-1H-indol-3-yl)methyl-trimethylazanium
SMILESCC.CC.C[N+](C)(C)Cc1c[nH]c2cccc(F)c12
InChIInChI=1S/C12H16FN2.2C2H6/c1-15(2,3)8-9-7-14-11-6-4-5-10(13)12(9)11;2*1-2/h4-7,14H,8H2,1-3H3;2*1-2H3/q+1;;
InChIKeyCXHOOFKVJUVKGT-UHFFFAOYSA-N
XLogP4.57
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluoro-1H-indol-3-yl)-N-methylpropan-2-amine
CID 117194879
3-(2-ethylsulfanylethyl)-4-fluoro-1H-indole
CID 167475243
3,4-difluoro-1H-indole
CID 90939330
2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid;ethane
CID 145142426
4-fluoro-3-[(4-fluorophenoxy)methyl]-1H-indole
CID 117171394
2-[2-(4-fluoro-1H-indol-3-yl)ethyl-methylamino]ethanol
CID 169001095
(1S)-1-(4-fluoro-1H-indol-3-yl)propan-1-ol
CID 82793918
3-(4-fluoro-1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 139519420
4-fluoro-1H-indol-3-amine
CID 82417499
(2S)-2-amino-3-(4-(18F)fluoro-1H-indol-3-yl)propanoic acid
CID 177451224
1-(4-fluoro-1H-indol-3-yl)butan-1-one
CID 82793339
1-(4-fluoro-1H-indol-3-yl)-2-phenylethanone
CID 82792772

Frequently Asked Questions

What is the IUPAC name of ethane;(4-fluoro-1H-indol-3-yl)methyl-trimethylazanium?
The IUPAC name of ethane;(4-fluoro-1H-indol-3-yl)methyl-trimethylazanium (CID 143652752) is ethane;(4-fluoro-1H-indol-3-yl)methyl-trimethylazanium.
What is the SMILES notation for ethane;(4-fluoro-1H-indol-3-yl)methyl-trimethylazanium?
The canonical SMILES for ethane;(4-fluoro-1H-indol-3-yl)methyl-trimethylazanium is CC.CC.C[N+](C)(C)Cc1c[nH]c2cccc(F)c12.
What is the InChIKey of ethane;(4-fluoro-1H-indol-3-yl)methyl-trimethylazanium?
The InChIKey is CXHOOFKVJUVKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN2.2C2H6/c1-15(2,3)8-9-7-14-11-6-4-5-10(13)12(9)11;2*1-2/h4-7,14H,8H2,1-3H3;2*1-2H3/q+1;;.
What are the key properties of ethane;(4-fluoro-1H-indol-3-yl)methyl-trimethylazanium?
ethane;(4-fluoro-1H-indol-3-yl)methyl-trimethylazanium has a molecular weight of 267.41 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4-fluoro-1H-indol-3-yl)methyl-trimethylazanium is sourced from PubChem (CID 143652752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).