[(1S)-2-(5-bromo-1H-indol-3-yl)-1-carboxyethyl]-trimethylazanium

C14H18BrN2O2+ — CID 11609530

IUPAC[(1S)-2-(5-bromo-1H-indol-3-yl)-1-carboxyethyl]-trimethylazanium
SMILESC[N+](C)(C)[C@@H](Cc1c[nH]c2ccc(Br)cc12)C(=O)O
InChIInChI=1S/C14H17BrN2O2/c1-17(2,3)13(14(18)19)6-9-8-16-12-5-4-10(15)7-11(9)12/h4-5,7-8,13,16H,6H2,1-3H3/p+1/t13-/m0/s1
InChIKeyXFTSJFRJVFXAIB-ZDUSSCGKSA-O
MW326.21 g/mol
LogP2.63
Rot. Bonds4

About [(1S)-2-(5-bromo-1H-indol-3-yl)-1-carboxyethyl]-trimethylazanium

[(1S)-2-(5-bromo-1H-indol-3-yl)-1-carboxyethyl]-trimethylazanium (PubChem CID 11609530) has the molecular formula C14H18BrN2O2+ and a molecular weight of 326.21 g/mol. Its IUPAC name is [(1S)-2-(5-bromo-1H-indol-3-yl)-1-carboxyethyl]-trimethylazanium.

Molecular Properties

Compound Name[(1S)-2-(5-bromo-1H-indol-3-yl)-1-carboxyethyl]-trimethylazanium
PubChem CID11609530
Molecular FormulaC14H18BrN2O2+
Molecular Weight326.21 g/mol
Exact Mass325.05
IUPAC Name[(1S)-2-(5-bromo-1H-indol-3-yl)-1-carboxyethyl]-trimethylazanium
SMILESC[N+](C)(C)[C@@H](Cc1c[nH]c2ccc(Br)cc12)C(=O)O
InChIInChI=1S/C14H17BrN2O2/c1-17(2,3)13(14(18)19)6-9-8-16-12-5-4-10(15)7-11(9)12/h4-5,7-8,13,16H,6H2,1-3H3/p+1/t13-/m0/s1
InChIKeyXFTSJFRJVFXAIB-ZDUSSCGKSA-O
XLogP2.63
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(5-bromo-1H-indol-3-yl)-1-carboxyethyl]-trimethylazanium?
The IUPAC name of [(1S)-2-(5-bromo-1H-indol-3-yl)-1-carboxyethyl]-trimethylazanium (CID 11609530) is [(1S)-2-(5-bromo-1H-indol-3-yl)-1-carboxyethyl]-trimethylazanium.
What is the SMILES notation for [(1S)-2-(5-bromo-1H-indol-3-yl)-1-carboxyethyl]-trimethylazanium?
The canonical SMILES for [(1S)-2-(5-bromo-1H-indol-3-yl)-1-carboxyethyl]-trimethylazanium is C[N+](C)(C)[C@@H](Cc1c[nH]c2ccc(Br)cc12)C(=O)O.
What is the InChIKey of [(1S)-2-(5-bromo-1H-indol-3-yl)-1-carboxyethyl]-trimethylazanium?
The InChIKey is XFTSJFRJVFXAIB-ZDUSSCGKSA-O. The full InChI is InChI=1S/C14H17BrN2O2/c1-17(2,3)13(14(18)19)6-9-8-16-12-5-4-10(15)7-11(9)12/h4-5,7-8,13,16H,6H2,1-3H3/p+1/t13-/m0/s1.
What are the key properties of [(1S)-2-(5-bromo-1H-indol-3-yl)-1-carboxyethyl]-trimethylazanium?
[(1S)-2-(5-bromo-1H-indol-3-yl)-1-carboxyethyl]-trimethylazanium has a molecular weight of 326.21 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(5-bromo-1H-indol-3-yl)-1-carboxyethyl]-trimethylazanium is sourced from PubChem (CID 11609530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).