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

C20H28BrN3O4 — CID 1124518

IUPACethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCOCC2)n(C)c2cc(Br)c(O)c(CN(C)C)c12
InChIInChI=1S/C20H28BrN3O4/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
InChIKeyAMRCHQSZZXWZBI-UHFFFAOYSA-N
MW454.37 g/mol
LogP2.72
Rot. Bonds6

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

ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)indole-3-carboxylate (PubChem CID 1124518) has the molecular formula C20H28BrN3O4 and a molecular weight of 454.37 g/mol. Its IUPAC name is ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)indole-3-carboxylate
PubChem CID1124518
Molecular FormulaC20H28BrN3O4
Molecular Weight454.37 g/mol
Exact Mass453.13
IUPAC Nameethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCOCC2)n(C)c2cc(Br)c(O)c(CN(C)C)c12
InChIInChI=1S/C20H28BrN3O4/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
InChIKeyAMRCHQSZZXWZBI-UHFFFAOYSA-N
XLogP2.72
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.37
LogP ≤ 52.72
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?
The IUPAC name of ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)indole-3-carboxylate (CID 1124518) is ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)indole-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)indole-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)indole-3-carboxylate is CCOC(=O)c1c(CN2CCOCC2)n(C)c2cc(Br)c(O)c(CN(C)C)c12.
What is the InChIKey of ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)indole-3-carboxylate?
The InChIKey is AMRCHQSZZXWZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrN3O4/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.
What are the key properties of ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)indole-3-carboxylate?
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)indole-3-carboxylate has a molecular weight of 454.37 g/mol, XLogP of 2.72, 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 is sourced from PubChem (CID 1124518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).