2-[(5-bromo-6-chloro-1H-indol-3-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C13H18BrClN2O4P+ — CID 24801955

IUPAC2-[(5-bromo-6-chloro-1H-indol-3-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOP(=O)(O)Oc1c[nH]c2cc(Cl)c(Br)cc12
InChIInChI=1S/C13H17BrClN2O4P/c1-17(2,3)4-5-20-22(18,19)21-13-8-16-12-7-11(15)10(14)6-9(12)13/h6-8,16H,4-5H2,1-3H3/p+1
InChIKeyNZAYYRWXAYVGMD-UHFFFAOYSA-O
MW412.63 g/mol
LogP3.79
Rot. Bonds6

About 2-[(5-bromo-6-chloro-1H-indol-3-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[(5-bromo-6-chloro-1H-indol-3-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 24801955) has the molecular formula C13H18BrClN2O4P+ and a molecular weight of 412.63 g/mol. Its IUPAC name is 2-[(5-bromo-6-chloro-1H-indol-3-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[(5-bromo-6-chloro-1H-indol-3-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID24801955
Molecular FormulaC13H18BrClN2O4P+
Molecular Weight412.63 g/mol
Exact Mass410.99
IUPAC Name2-[(5-bromo-6-chloro-1H-indol-3-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOP(=O)(O)Oc1c[nH]c2cc(Cl)c(Br)cc12
InChIInChI=1S/C13H17BrClN2O4P/c1-17(2,3)4-5-20-22(18,19)21-13-8-16-12-7-11(15)10(14)6-9(12)13/h6-8,16H,4-5H2,1-3H3/p+1
InChIKeyNZAYYRWXAYVGMD-UHFFFAOYSA-O
XLogP3.79
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.63
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(5-bromo-6-chloro-1H-indol-3-yl) sulfate
CID 19432323
(6-chloro-1H-indol-3-yl) [(6-chloro-1H-indol-3-yl)oxy-hydroxyphosphoryl] hydrogen phosphate
CID 16666842
2-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 4131401
5-bromo-6-chloro-1H-indol-3-ol;butanoic acid
CID 66685115
(2S,3S,4S,5R,6S)-6-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 2733775
5-bromo-6-chloro-1H-indole-3-sulfonic acid
CID 86698834
5-bromo-6-chloro-1H-indole-3-sulfonyl chloride
CID 135201370
(4-aminophenyl)methyl (5-bromo-4-chloro-1H-indol-3-yl) hydrogen phosphate
CID 11453249
5-bromo-6-chloro-1H-indol-3-ol;hexadecanoic acid
CID 66684871
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 12001597
azane;(5-bromo-4-chloro-1H-indol-3-yl) [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 90471036
2-[but-3-ynoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 175231665

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-6-chloro-1H-indol-3-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[(5-bromo-6-chloro-1H-indol-3-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 24801955) is 2-[(5-bromo-6-chloro-1H-indol-3-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[(5-bromo-6-chloro-1H-indol-3-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[(5-bromo-6-chloro-1H-indol-3-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is C[N+](C)(C)CCOP(=O)(O)Oc1c[nH]c2cc(Cl)c(Br)cc12.
What is the InChIKey of 2-[(5-bromo-6-chloro-1H-indol-3-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is NZAYYRWXAYVGMD-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17BrClN2O4P/c1-17(2,3)4-5-20-22(18,19)21-13-8-16-12-7-11(15)10(14)6-9(12)13/h6-8,16H,4-5H2,1-3H3/p+1.
What are the key properties of 2-[(5-bromo-6-chloro-1H-indol-3-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[(5-bromo-6-chloro-1H-indol-3-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 412.63 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-6-chloro-1H-indol-3-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 24801955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).