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

C25H30BrN3O4 — CID 1201931

IUPACethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-2-(morpholin-4-ylmethyl)-1-phenylindole-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCOCC2)n(-c2ccccc2)c2cc(Br)c(O)c(CN(C)C)c12
InChIInChI=1S/C25H30BrN3O4/c1-4-33-25(31)23-21(16-28-10-12-32-13-11-28)29(17-8-6-5-7-9-17)20-14-19(26)24(30)18(22(20)23)15-27(2)3/h5-9,14,30H,4,10-13,15-16H2,1-3H3
InChIKeyBFIKLHXDWFMYBY-UHFFFAOYSA-N
MW516.44 g/mol
LogP4.17
Rot. Bonds7

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

ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-2-(morpholin-4-ylmethyl)-1-phenylindole-3-carboxylate (PubChem CID 1201931) has the molecular formula C25H30BrN3O4 and a molecular weight of 516.44 g/mol. Its IUPAC name is ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-2-(morpholin-4-ylmethyl)-1-phenylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-2-(morpholin-4-ylmethyl)-1-phenylindole-3-carboxylate
PubChem CID1201931
Molecular FormulaC25H30BrN3O4
Molecular Weight516.44 g/mol
Exact Mass515.14
IUPAC Nameethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-2-(morpholin-4-ylmethyl)-1-phenylindole-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCOCC2)n(-c2ccccc2)c2cc(Br)c(O)c(CN(C)C)c12
InChIInChI=1S/C25H30BrN3O4/c1-4-33-25(31)23-21(16-28-10-12-32-13-11-28)29(17-8-6-5-7-9-17)20-14-19(26)24(30)18(22(20)23)15-27(2)3/h5-9,14,30H,4,10-13,15-16H2,1-3H3
InChIKeyBFIKLHXDWFMYBY-UHFFFAOYSA-N
XLogP4.17
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.44
LogP ≤ 54.17
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-2-(morpholin-4-ylmethyl)-1-phenylindole-3-carboxylate?
The IUPAC name of ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-2-(morpholin-4-ylmethyl)-1-phenylindole-3-carboxylate (CID 1201931) is ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-2-(morpholin-4-ylmethyl)-1-phenylindole-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-2-(morpholin-4-ylmethyl)-1-phenylindole-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-2-(morpholin-4-ylmethyl)-1-phenylindole-3-carboxylate is CCOC(=O)c1c(CN2CCOCC2)n(-c2ccccc2)c2cc(Br)c(O)c(CN(C)C)c12.
What is the InChIKey of ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-2-(morpholin-4-ylmethyl)-1-phenylindole-3-carboxylate?
The InChIKey is BFIKLHXDWFMYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN3O4/c1-4-33-25(31)23-21(16-28-10-12-32-13-11-28)29(17-8-6-5-7-9-17)20-14-19(26)24(30)18(22(20)23)15-27(2)3/h5-9,14,30H,4,10-13,15-16H2,1-3H3.
What are the key properties of ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-2-(morpholin-4-ylmethyl)-1-phenylindole-3-carboxylate?
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-2-(morpholin-4-ylmethyl)-1-phenylindole-3-carboxylate has a molecular weight of 516.44 g/mol, XLogP of 4.17, 7 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-2-(morpholin-4-ylmethyl)-1-phenylindole-3-carboxylate is sourced from PubChem (CID 1201931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).