ethyl 6-bromo-1-(2-hydroxy-3-morpholin-4-ylpropyl)-5-methoxy-2-methylindole-3-carboxylate;hydrochloride

C20H28BrClN2O5 — CID 2838143

IUPACethyl 6-bromo-1-(2-hydroxy-3-morpholin-4-ylpropyl)-5-methoxy-2-methylindole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(C)n(CC(O)CN2CCOCC2)c2cc(Br)c(OC)cc12.Cl
InChIInChI=1S/C20H27BrN2O5.ClH/c1-4-28-20(25)19-13(2)23(12-14(24)11-22-5-7-27-8-6-22)17-10-16(21)18(26-3)9-15(17)19;/h9-10,14,24H,4-8,11-12H2,1-3H3;1H
InChIKeyPSJLAXUWMLFCPI-UHFFFAOYSA-N
MW491.81 g/mol
LogP3.01
Rot. Bonds7

About ethyl 6-bromo-1-(2-hydroxy-3-morpholin-4-ylpropyl)-5-methoxy-2-methylindole-3-carboxylate;hydrochloride

ethyl 6-bromo-1-(2-hydroxy-3-morpholin-4-ylpropyl)-5-methoxy-2-methylindole-3-carboxylate;hydrochloride (PubChem CID 2838143) has the molecular formula C20H28BrClN2O5 and a molecular weight of 491.81 g/mol. Its IUPAC name is ethyl 6-bromo-1-(2-hydroxy-3-morpholin-4-ylpropyl)-5-methoxy-2-methylindole-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 6-bromo-1-(2-hydroxy-3-morpholin-4-ylpropyl)-5-methoxy-2-methylindole-3-carboxylate;hydrochloride
PubChem CID2838143
Molecular FormulaC20H28BrClN2O5
Molecular Weight491.81 g/mol
Exact Mass490.09
IUPAC Nameethyl 6-bromo-1-(2-hydroxy-3-morpholin-4-ylpropyl)-5-methoxy-2-methylindole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(C)n(CC(O)CN2CCOCC2)c2cc(Br)c(OC)cc12.Cl
InChIInChI=1S/C20H27BrN2O5.ClH/c1-4-28-20(25)19-13(2)23(12-14(24)11-22-5-7-27-8-6-22)17-10-16(21)18(26-3)9-15(17)19;/h9-10,14,24H,4-8,11-12H2,1-3H3;1H
InChIKeyPSJLAXUWMLFCPI-UHFFFAOYSA-N
XLogP3.01
TPSA73.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.81
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-1-(2-hydroxy-3-morpholin-4-ylpropyl)-5-methoxy-2-methylindole-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 6-bromo-1-(2-hydroxy-3-morpholin-4-ylpropyl)-5-methoxy-2-methylindole-3-carboxylate;hydrochloride (CID 2838143) is ethyl 6-bromo-1-(2-hydroxy-3-morpholin-4-ylpropyl)-5-methoxy-2-methylindole-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 6-bromo-1-(2-hydroxy-3-morpholin-4-ylpropyl)-5-methoxy-2-methylindole-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 6-bromo-1-(2-hydroxy-3-morpholin-4-ylpropyl)-5-methoxy-2-methylindole-3-carboxylate;hydrochloride is CCOC(=O)c1c(C)n(CC(O)CN2CCOCC2)c2cc(Br)c(OC)cc12.Cl.
What is the InChIKey of ethyl 6-bromo-1-(2-hydroxy-3-morpholin-4-ylpropyl)-5-methoxy-2-methylindole-3-carboxylate;hydrochloride?
The InChIKey is PSJLAXUWMLFCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN2O5.ClH/c1-4-28-20(25)19-13(2)23(12-14(24)11-22-5-7-27-8-6-22)17-10-16(21)18(26-3)9-15(17)19;/h9-10,14,24H,4-8,11-12H2,1-3H3;1H.
What are the key properties of ethyl 6-bromo-1-(2-hydroxy-3-morpholin-4-ylpropyl)-5-methoxy-2-methylindole-3-carboxylate;hydrochloride?
ethyl 6-bromo-1-(2-hydroxy-3-morpholin-4-ylpropyl)-5-methoxy-2-methylindole-3-carboxylate;hydrochloride has a molecular weight of 491.81 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-1-(2-hydroxy-3-morpholin-4-ylpropyl)-5-methoxy-2-methylindole-3-carboxylate;hydrochloride is sourced from PubChem (CID 2838143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).