ethyl 6-bromo-2-[(4-cyanophenoxy)methyl]-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate

C23H24BrN3O4 — CID 50742610

IUPACethyl 6-bromo-2-[(4-cyanophenoxy)methyl]-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(COc2ccc(C#N)cc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12
InChIInChI=1S/C23H24BrN3O4/c1-5-30-23(29)21-19(13-31-15-8-6-14(11-25)7-9-15)27(4)18-10-17(24)22(28)16(20(18)21)12-26(2)3/h6-10,28H,5,12-13H2,1-4H3
InChIKeyZKBHIFHEYMSSOW-UHFFFAOYSA-N
MW486.37 g/mol
LogP4.34
Rot. Bonds7

About ethyl 6-bromo-2-[(4-cyanophenoxy)methyl]-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate

ethyl 6-bromo-2-[(4-cyanophenoxy)methyl]-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate (PubChem CID 50742610) has the molecular formula C23H24BrN3O4 and a molecular weight of 486.37 g/mol. Its IUPAC name is ethyl 6-bromo-2-[(4-cyanophenoxy)methyl]-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-2-[(4-cyanophenoxy)methyl]-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate
PubChem CID50742610
Molecular FormulaC23H24BrN3O4
Molecular Weight486.37 g/mol
Exact Mass485.10
IUPAC Nameethyl 6-bromo-2-[(4-cyanophenoxy)methyl]-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(COc2ccc(C#N)cc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12
InChIInChI=1S/C23H24BrN3O4/c1-5-30-23(29)21-19(13-31-15-8-6-14(11-25)7-9-15)27(4)18-10-17(24)22(28)16(20(18)21)12-26(2)3/h6-10,28H,5,12-13H2,1-4H3
InChIKeyZKBHIFHEYMSSOW-UHFFFAOYSA-N
XLogP4.34
TPSA87.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.37
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 6-bromo-2-[(4-cyanophenoxy)methyl]-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate with MolForge

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Related Compounds

ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(N-methylanilino)methyl]indole-3-carboxylate
CID 14741272
ethyl 6-bromo-4-(dimethylamino(113C)methyl)-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
CID 71695228
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate;phosphoric acid
CID 11613939
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(3-phenoxy-1-sulfanylpropyl)indole-3-carboxylate
CID 87321590
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-propan-2-yl-2-[(4-propan-2-ylphenyl)sulfanylmethyl]indole-3-carboxylate
CID 59820705
6-bromo-2-[(dimethylamino)methyl]-4-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-1-methylindol-5-olate
CID 44664462
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-propan-2-yl-2-[(4-propan-2-ylphenyl)-sulfanylmethyl]indole-3-carboxylate
CID 87322103
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
CID 1405662
ethyl 6-bromo-1-cyclopropyl-4-[(dimethylamino)methyl]-5-hydroxy-2-(2-phenylethylsulfanylmethyl)indole-3-carboxylate;hydrochloride
CID 67241324
ethyl 6-bromo-4-[(4,5-dicyanoimidazol-1-yl)methyl]-5-hydroxy-2-[(2-methoxyphenyl)sulfanylmethyl]-1-methylindole-3-carboxylate
CID 174472489
ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-4-yl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
CID 146071474
ethyl 2,4-bis[(dimethylamino)methyl]-5-hydroxy-1,6-dimethylindole-3-carboxylate;ethyl 8-[(dimethylamino)methyl]-2,5,7-trimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
CID 162131276

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-2-[(4-cyanophenoxy)methyl]-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate?
The IUPAC name of ethyl 6-bromo-2-[(4-cyanophenoxy)methyl]-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate (CID 50742610) is ethyl 6-bromo-2-[(4-cyanophenoxy)methyl]-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-2-[(4-cyanophenoxy)methyl]-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-2-[(4-cyanophenoxy)methyl]-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate is CCOC(=O)c1c(COc2ccc(C#N)cc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12.
What is the InChIKey of ethyl 6-bromo-2-[(4-cyanophenoxy)methyl]-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate?
The InChIKey is ZKBHIFHEYMSSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O4/c1-5-30-23(29)21-19(13-31-15-8-6-14(11-25)7-9-15)27(4)18-10-17(24)22(28)16(20(18)21)12-26(2)3/h6-10,28H,5,12-13H2,1-4H3.
What are the key properties of ethyl 6-bromo-2-[(4-cyanophenoxy)methyl]-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate?
ethyl 6-bromo-2-[(4-cyanophenoxy)methyl]-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate has a molecular weight of 486.37 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-2-[(4-cyanophenoxy)methyl]-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate is sourced from PubChem (CID 50742610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).