ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)indole-3-carboxylate;hydrochloride

C20H29BrClN3O4 — CID 6603288

IUPACethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)indole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(CN2CCOCC2)n(C)c2cc(Br)c(O)c(CN(C)C)c12.Cl
InChIInChI=1S/C20H28BrN3O4.ClH/c1-5-28-20(26)18-16(12-24-6-8-27-9-7-24)23(4)15-10-14(21)19(25)13(17(15)18)11-22(2)3;/h10,25H,5-9,11-12H2,1-4H3;1H
InChIKeyXSWPGUSMEWYQQP-UHFFFAOYSA-N
MW490.83 g/mol
LogP3.14
Rot. Bonds6

About ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)indole-3-carboxylate;hydrochloride

ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)indole-3-carboxylate;hydrochloride (PubChem CID 6603288) has the molecular formula C20H29BrClN3O4 and a molecular weight of 490.83 g/mol. Its IUPAC name is ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)indole-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)indole-3-carboxylate;hydrochloride
PubChem CID6603288
Molecular FormulaC20H29BrClN3O4
Molecular Weight490.83 g/mol
Exact Mass489.10
IUPAC Nameethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)indole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(CN2CCOCC2)n(C)c2cc(Br)c(O)c(CN(C)C)c12.Cl
InChIInChI=1S/C20H28BrN3O4.ClH/c1-5-28-20(26)18-16(12-24-6-8-27-9-7-24)23(4)15-10-14(21)19(25)13(17(15)18)11-22(2)3;/h10,25H,5-9,11-12H2,1-4H3;1H
InChIKeyXSWPGUSMEWYQQP-UHFFFAOYSA-N
XLogP3.14
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.83
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)indole-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)indole-3-carboxylate;hydrochloride (CID 6603288) is ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)indole-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)indole-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)indole-3-carboxylate;hydrochloride is CCOC(=O)c1c(CN2CCOCC2)n(C)c2cc(Br)c(O)c(CN(C)C)c12.Cl.
What is the InChIKey of ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)indole-3-carboxylate;hydrochloride?
The InChIKey is XSWPGUSMEWYQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrN3O4.ClH/c1-5-28-20(26)18-16(12-24-6-8-27-9-7-24)23(4)15-10-14(21)19(25)13(17(15)18)11-22(2)3;/h10,25H,5-9,11-12H2,1-4H3;1H.
What are the key properties of ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)indole-3-carboxylate;hydrochloride?
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)indole-3-carboxylate;hydrochloride has a molecular weight of 490.83 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)indole-3-carboxylate;hydrochloride is sourced from PubChem (CID 6603288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).