ethyl 5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoate bromide

C18H26BrNO2 — CID 12039338

IUPACethyl 5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoate bromide
SMILESCCOC(=O)CCCC[N+]1=C(C)C(C)(C)c2ccccc21.[Br-]
InChIInChI=1S/C18H26NO2.BrH/c1-5-21-17(20)12-8-9-13-19-14(2)18(3,4)15-10-6-7-11-16(15)19;/h6-7,10-11H,5,8-9,12-13H2,1-4H3;1H/q+1;/p-1
InChIKeyLKDWLRJDUPRLBU-UHFFFAOYSA-M
MW368.32 g/mol
LogP0.82
Rot. Bonds6

About ethyl 5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoate bromide

ethyl 5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoate bromide (PubChem CID 12039338) has the molecular formula C18H26BrNO2 and a molecular weight of 368.32 g/mol. Its IUPAC name is ethyl 5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoate bromide.

Molecular Properties

Compound Nameethyl 5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoate bromide
PubChem CID12039338
Molecular FormulaC18H26BrNO2
Molecular Weight368.32 g/mol
Exact Mass367.11
IUPAC Nameethyl 5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoate bromide
SMILESCCOC(=O)CCCC[N+]1=C(C)C(C)(C)c2ccccc21.[Br-]
InChIInChI=1S/C18H26NO2.BrH/c1-5-21-17(20)12-8-9-13-19-14(2)18(3,4)15-10-6-7-11-16(15)19;/h6-7,10-11H,5,8-9,12-13H2,1-4H3;1H/q+1;/p-1
InChIKeyLKDWLRJDUPRLBU-UHFFFAOYSA-M
XLogP0.82
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.32
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoate
CID 59310591
methane;6-(2,3,3-trimethylindol-1-ium-1-yl)hexan-2-one;hydrobromide
CID 159882637
1-butyl-2,3,3-trimethylindol-1-ium bromide
CID 71698932
5-(2,3,3-trimethylindol-1-ium-1-yl)pentan-1-ol
CID 20650907
2,3,3-trimethyl-1-octadecylindol-1-ium iodide
CID 10875210
2,3,3-trimethyl-1-octylindol-1-ium iodide
CID 71331419
N-phenyl-4-(2,3,3-trimethylindol-1-ium-1-yl)butanamide
CID 11188805
tert-butyl 5-[4-[3,3-dimethylbutanoyl-[3-[6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoylamino]propyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate bromide
CID 158115885
5-(2,3,3,5-tetramethylindol-1-ium-1-yl)pentanoic acid
CID 58174617
6-(5-ethyl-2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid
CID 58152995
ethyl 4-[(2Z)-2-[[(3E)-3-[[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3,3-dimethylindol-1-yl]butanoate bromide
CID 46235284
sulfur trioxide;2-(2,3,3-trimethylindol-1-ium-1-yl)ethylphosphonic acid
CID 158692995

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoate bromide?
The IUPAC name of ethyl 5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoate bromide (CID 12039338) is ethyl 5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoate bromide.
What is the SMILES notation for ethyl 5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoate bromide?
The canonical SMILES for ethyl 5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoate bromide is CCOC(=O)CCCC[N+]1=C(C)C(C)(C)c2ccccc21.[Br-].
What is the InChIKey of ethyl 5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoate bromide?
The InChIKey is LKDWLRJDUPRLBU-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H26NO2.BrH/c1-5-21-17(20)12-8-9-13-19-14(2)18(3,4)15-10-6-7-11-16(15)19;/h6-7,10-11H,5,8-9,12-13H2,1-4H3;1H/q+1;/p-1.
What are the key properties of ethyl 5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoate bromide?
ethyl 5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoate bromide has a molecular weight of 368.32 g/mol, XLogP of 0.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoate bromide is sourced from PubChem (CID 12039338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).