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

C17H24BrN2O3+ — CID 6962473

IUPAC(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-diethylazanium
SMILESCCOC(=O)c1c(C[NH+](CC)CC)n(C)c2cc(Br)c(O)cc12
InChIInChI=1S/C17H23BrN2O3/c1-5-20(6-2)10-14-16(17(22)23-7-3)11-8-15(21)12(18)9-13(11)19(14)4/h8-9,21H,5-7,10H2,1-4H3/p+1
InChIKeyIIMWBFQWFOAHPG-UHFFFAOYSA-O
MW384.29 g/mol
LogP2.25
Rot. Bonds6

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

(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-diethylazanium (PubChem CID 6962473) has the molecular formula C17H24BrN2O3+ and a molecular weight of 384.29 g/mol. Its IUPAC name is (6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-diethylazanium.

Molecular Properties

Compound Name(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-diethylazanium
PubChem CID6962473
Molecular FormulaC17H24BrN2O3+
Molecular Weight384.29 g/mol
Exact Mass383.10
IUPAC Name(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-diethylazanium
SMILESCCOC(=O)c1c(C[NH+](CC)CC)n(C)c2cc(Br)c(O)cc12
InChIInChI=1S/C17H23BrN2O3/c1-5-20(6-2)10-14-16(17(22)23-7-3)11-8-15(21)12(18)9-13(11)19(14)4/h8-9,21H,5-7,10H2,1-4H3/p+1
InChIKeyIIMWBFQWFOAHPG-UHFFFAOYSA-O
XLogP2.25
TPSA55.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.29
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-diethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-dimethylazanium
CID 3261306
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
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
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
ethyl 6-fluoro-5-hydroxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
CID 143754515
6-bromo-5-hydroxy-1-methyl-2-[(4-methylphenyl)methyl]indole-3-carboxylic acid
CID 150341853

Frequently Asked Questions

What is the IUPAC name of (6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-diethylazanium?
The IUPAC name of (6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-diethylazanium (CID 6962473) is (6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-diethylazanium.
What is the SMILES notation for (6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-diethylazanium?
The canonical SMILES for (6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-diethylazanium is CCOC(=O)c1c(C[NH+](CC)CC)n(C)c2cc(Br)c(O)cc12.
What is the InChIKey of (6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-diethylazanium?
The InChIKey is IIMWBFQWFOAHPG-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23BrN2O3/c1-5-20(6-2)10-14-16(17(22)23-7-3)11-8-15(21)12(18)9-13(11)19(14)4/h8-9,21H,5-7,10H2,1-4H3/p+1.
What are the key properties of (6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-diethylazanium?
(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-diethylazanium has a molecular weight of 384.29 g/mol, XLogP of 2.25, 6 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-diethylazanium is sourced from PubChem (CID 6962473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).