(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-dimethylazanium

C15H20BrN2O3+ — CID 3261306

IUPAC(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-dimethylazanium
SMILESCCOC(=O)c1c(C[NH+](C)C)n(C)c2cc(Br)c(O)cc12
InChIInChI=1S/C15H19BrN2O3/c1-5-21-15(20)14-9-6-13(19)10(16)7-11(9)18(4)12(14)8-17(2)3/h6-7,19H,5,8H2,1-4H3/p+1
InChIKeyRAAWEGPXSWOQOA-UHFFFAOYSA-O
MW356.24 g/mol
LogP1.47
Rot. Bonds4

About (6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-dimethylazanium

(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-dimethylazanium (PubChem CID 3261306) has the molecular formula C15H20BrN2O3+ and a molecular weight of 356.24 g/mol. Its IUPAC name is (6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-dimethylazanium.

Molecular Properties

Compound Name(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-dimethylazanium
PubChem CID3261306
Molecular FormulaC15H20BrN2O3+
Molecular Weight356.24 g/mol
Exact Mass355.07
IUPAC Name(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-dimethylazanium
SMILESCCOC(=O)c1c(C[NH+](C)C)n(C)c2cc(Br)c(O)cc12
InChIInChI=1S/C15H19BrN2O3/c1-5-21-15(20)14-9-6-13(19)10(16)7-11(9)18(4)12(14)8-17(2)3/h6-7,19H,5,8H2,1-4H3/p+1
InChIKeyRAAWEGPXSWOQOA-UHFFFAOYSA-O
XLogP1.47
TPSA55.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.24
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-diethylazanium
CID 6962473
ethyl 6-bromo-2-[(4-fluorophenyl)methyl]-5-hydroxy-1-methylindole-3-carboxylate
CID 141375125
benzyl-[(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl]azanium
CID 2265304
ethyl 6-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate
CID 1070877
3-[(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methylsulfanyl]benzoic acid
CID 129316193
(5-acetyloxy-3-ethoxycarbonyl-1-methylindol-2-yl)methyl-dimethylazanium chloride
CID 44662074
ethyl 6-(4-bromophenyl)-5-hydroxy-1,2-dimethylindole-3-carboxylate
CID 7232147
ethyl 6-bromo-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
CID 687106
ethyl 6-bromo-5-methoxy-1,2-dimethylindole-3-carboxylate
CID 748686
6-bromo-2-[(dimethylamino)methyl]-4-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-1-methylindol-5-olate
CID 44664462
ethyl 6-bromo-5-methoxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
CID 1124516
ethyl 6-fluoro-5-hydroxy-1,2-dimethylindole-3-carboxylate
CID 71033064

Frequently Asked Questions

What is the IUPAC name of (6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-dimethylazanium?
The IUPAC name of (6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-dimethylazanium (CID 3261306) is (6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-dimethylazanium.
What is the SMILES notation for (6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-dimethylazanium?
The canonical SMILES for (6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-dimethylazanium is CCOC(=O)c1c(C[NH+](C)C)n(C)c2cc(Br)c(O)cc12.
What is the InChIKey of (6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-dimethylazanium?
The InChIKey is RAAWEGPXSWOQOA-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H19BrN2O3/c1-5-21-15(20)14-9-6-13(19)10(16)7-11(9)18(4)12(14)8-17(2)3/h6-7,19H,5,8H2,1-4H3/p+1.
What are the key properties of (6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-dimethylazanium?
(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-dimethylazanium has a molecular weight of 356.24 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-dimethylazanium is sourced from PubChem (CID 3261306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).