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

C20H23BrN2O3S2 — CID 23965289

IUPACethyl 5-bromo-6-[(dimethylamino)methyl]-1-hydroxy-4-methyl-2-(thiophen-3-ylsulfanylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(CSc2ccsc2)n(O)c2cc(CN(C)C)c(Br)c(C)c12
InChIInChI=1S/C20H23BrN2O3S2/c1-5-26-20(24)18-16(11-28-14-6-7-27-10-14)23(25)15-8-13(9-22(3)4)19(21)12(2)17(15)18/h6-8,10,25H,5,9,11H2,1-4H3
InChIKeyDIBCSQYPVPKZKF-UHFFFAOYSA-N
MW483.45 g/mol
LogP5.54
Rot. Bonds7

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

ethyl 5-bromo-6-[(dimethylamino)methyl]-1-hydroxy-4-methyl-2-(thiophen-3-ylsulfanylmethyl)indole-3-carboxylate (PubChem CID 23965289) has the molecular formula C20H23BrN2O3S2 and a molecular weight of 483.45 g/mol. Its IUPAC name is ethyl 5-bromo-6-[(dimethylamino)methyl]-1-hydroxy-4-methyl-2-(thiophen-3-ylsulfanylmethyl)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-6-[(dimethylamino)methyl]-1-hydroxy-4-methyl-2-(thiophen-3-ylsulfanylmethyl)indole-3-carboxylate
PubChem CID23965289
Molecular FormulaC20H23BrN2O3S2
Molecular Weight483.45 g/mol
Exact Mass482.03
IUPAC Nameethyl 5-bromo-6-[(dimethylamino)methyl]-1-hydroxy-4-methyl-2-(thiophen-3-ylsulfanylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(CSc2ccsc2)n(O)c2cc(CN(C)C)c(Br)c(C)c12
InChIInChI=1S/C20H23BrN2O3S2/c1-5-26-20(24)18-16(11-28-14-6-7-27-10-14)23(25)15-8-13(9-22(3)4)19(21)12(2)17(15)18/h6-8,10,25H,5,9,11H2,1-4H3
InChIKeyDIBCSQYPVPKZKF-UHFFFAOYSA-N
XLogP5.54
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.45
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-bromo-4-[(dimethylamino)methyl]-2-[(4-ethylphenyl)sulfanylmethyl]-1-hydroxy-6-methylindole-3-carboxylate
CID 23903199
ethyl 2-thiophen-3-ylsulfanylacetate
CID 13099962
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-propan-2-yl-2-[(4-propan-2-ylphenyl)sulfanylmethyl]indole-3-carboxylate
CID 59820705
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate;phosphoric acid
CID 11613939
ethyl 1-cyclopropyl-4-[(dimethylamino)methyl]-2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxyindole-3-carboxylate
CID 59820757
ethyl 2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate;hydrochloride
CID 67244169
ethyl 4-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
CID 150309043
ethyl 3-[(dimethylamino)methyl]benzoate
CID 118181907
ethyl 6-bromo-1-cyclopropyl-4-[(dimethylamino)methyl]-5-hydroxy-2-(2-phenylethylsulfanylmethyl)indole-3-carboxylate;hydrochloride
CID 67241324
6-bromo-2-[(dimethylamino)methyl]-4-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-1-methylindol-5-olate
CID 44664462
ethyl 3-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzoate
CID 16641185

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-6-[(dimethylamino)methyl]-1-hydroxy-4-methyl-2-(thiophen-3-ylsulfanylmethyl)indole-3-carboxylate?
The IUPAC name of ethyl 5-bromo-6-[(dimethylamino)methyl]-1-hydroxy-4-methyl-2-(thiophen-3-ylsulfanylmethyl)indole-3-carboxylate (CID 23965289) is ethyl 5-bromo-6-[(dimethylamino)methyl]-1-hydroxy-4-methyl-2-(thiophen-3-ylsulfanylmethyl)indole-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-6-[(dimethylamino)methyl]-1-hydroxy-4-methyl-2-(thiophen-3-ylsulfanylmethyl)indole-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-6-[(dimethylamino)methyl]-1-hydroxy-4-methyl-2-(thiophen-3-ylsulfanylmethyl)indole-3-carboxylate is CCOC(=O)c1c(CSc2ccsc2)n(O)c2cc(CN(C)C)c(Br)c(C)c12.
What is the InChIKey of ethyl 5-bromo-6-[(dimethylamino)methyl]-1-hydroxy-4-methyl-2-(thiophen-3-ylsulfanylmethyl)indole-3-carboxylate?
The InChIKey is DIBCSQYPVPKZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O3S2/c1-5-26-20(24)18-16(11-28-14-6-7-27-10-14)23(25)15-8-13(9-22(3)4)19(21)12(2)17(15)18/h6-8,10,25H,5,9,11H2,1-4H3.
What are the key properties of ethyl 5-bromo-6-[(dimethylamino)methyl]-1-hydroxy-4-methyl-2-(thiophen-3-ylsulfanylmethyl)indole-3-carboxylate?
ethyl 5-bromo-6-[(dimethylamino)methyl]-1-hydroxy-4-methyl-2-(thiophen-3-ylsulfanylmethyl)indole-3-carboxylate has a molecular weight of 483.45 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-6-[(dimethylamino)methyl]-1-hydroxy-4-methyl-2-(thiophen-3-ylsulfanylmethyl)indole-3-carboxylate is sourced from PubChem (CID 23965289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).