benzyl-[(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl]azanium

C20H22BrN2O3+ — CID 2265304

IUPACbenzyl-[(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl]azanium
SMILESCCOC(=O)c1c(C[NH2+]Cc2ccccc2)n(C)c2cc(Br)c(O)cc12
InChIInChI=1S/C20H21BrN2O3/c1-3-26-20(25)19-14-9-18(24)15(21)10-16(14)23(2)17(19)12-22-11-13-7-5-4-6-8-13/h4-10,22,24H,3,11-12H2,1-2H3/p+1
InChIKeyXSUUZUDUNDLVQZ-UHFFFAOYSA-O
MW418.31 g/mol
LogP3.09
Rot. Bonds6

About benzyl-[(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl]azanium

benzyl-[(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl]azanium (PubChem CID 2265304) has the molecular formula C20H22BrN2O3+ and a molecular weight of 418.31 g/mol. Its IUPAC name is benzyl-[(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl]azanium.

Molecular Properties

Compound Namebenzyl-[(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl]azanium
PubChem CID2265304
Molecular FormulaC20H22BrN2O3+
Molecular Weight418.31 g/mol
Exact Mass417.08
IUPAC Namebenzyl-[(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl]azanium
SMILESCCOC(=O)c1c(C[NH2+]Cc2ccccc2)n(C)c2cc(Br)c(O)cc12
InChIInChI=1S/C20H21BrN2O3/c1-3-26-20(25)19-14-9-18(24)15(21)10-16(14)23(2)17(19)12-22-11-13-7-5-4-6-8-13/h4-10,22,24H,3,11-12H2,1-2H3/p+1
InChIKeyXSUUZUDUNDLVQZ-UHFFFAOYSA-O
XLogP3.09
TPSA68.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.31
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-bromo-2-[(4-fluorophenyl)methyl]-5-hydroxy-1-methylindole-3-carboxylate
CID 141375125
(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-dimethylazanium
CID 3261306
(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-diethylazanium
CID 6962473
3-[(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methylsulfanyl]benzoic acid
CID 129316193
ethyl 6-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate
CID 1070877
ethyl 6-bromo-2-(3-bromopropyl)-1-methyl-5-phenylmethoxyindole-3-carboxylate
CID 91800373
ethyl 5-acetyloxy-6-bromo-2-[(4-fluorophenyl)methyl]-1-methylindole-3-carboxylate
CID 141375115
ethyl 6-bromo-1-methyl-2-(methylaminomethyl)-5-naphthalen-1-ylindole-3-carboxylate
CID 170078093
6-bromo-5-hydroxy-1-methyl-2-[(4-methylphenyl)methyl]indole-3-carboxylic acid
CID 150341853
ethyl 6-bromo-5-hydroxy-1-phenyl-2-[[4-(2-propoxyethyl)piperazin-1-yl]methyl]indole-3-carboxylate
CID 71627361
ethyl 6-(4-bromophenyl)-5-hydroxy-1,2-dimethylindole-3-carboxylate
CID 7232147
ethyl 6-bromo-2-[(4-ethoxycarbonyl-4-phenylpiperidin-1-yl)methyl]-5-hydroxy-1-phenylindole-3-carboxylate;hydrochloride
CID 90484979

Frequently Asked Questions

What is the IUPAC name of benzyl-[(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl]azanium?
The IUPAC name of benzyl-[(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl]azanium (CID 2265304) is benzyl-[(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl]azanium.
What is the SMILES notation for benzyl-[(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl]azanium?
The canonical SMILES for benzyl-[(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl]azanium is CCOC(=O)c1c(C[NH2+]Cc2ccccc2)n(C)c2cc(Br)c(O)cc12.
What is the InChIKey of benzyl-[(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl]azanium?
The InChIKey is XSUUZUDUNDLVQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21BrN2O3/c1-3-26-20(25)19-14-9-18(24)15(21)10-16(14)23(2)17(19)12-22-11-13-7-5-4-6-8-13/h4-10,22,24H,3,11-12H2,1-2H3/p+1.
What are the key properties of benzyl-[(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl]azanium?
benzyl-[(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl]azanium has a molecular weight of 418.31 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl]azanium is sourced from PubChem (CID 2265304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).