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

C20H24BrClN2O3S2 — CID 3072313

IUPACethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(thiophen-3-ylsulfanylmethyl)indole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(CSc2ccsc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12.Cl
InChIInChI=1S/C20H23BrN2O3S2.ClH/c1-5-26-20(25)18-16(11-28-12-6-7-27-10-12)23(4)15-8-14(21)19(24)13(17(15)18)9-22(2)3;/h6-8,10,24H,5,9,11H2,1-4H3;1H
InChIKeyUALSWMGQDUTJLB-UHFFFAOYSA-N
MW519.91 g/mol
LogP5.66
Rot. Bonds7

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

ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(thiophen-3-ylsulfanylmethyl)indole-3-carboxylate;hydrochloride (PubChem CID 3072313) has the molecular formula C20H24BrClN2O3S2 and a molecular weight of 519.91 g/mol. Its IUPAC name is ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(thiophen-3-ylsulfanylmethyl)indole-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(thiophen-3-ylsulfanylmethyl)indole-3-carboxylate;hydrochloride
PubChem CID3072313
Molecular FormulaC20H24BrClN2O3S2
Molecular Weight519.91 g/mol
Exact Mass518.01
IUPAC Nameethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(thiophen-3-ylsulfanylmethyl)indole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(CSc2ccsc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12.Cl
InChIInChI=1S/C20H23BrN2O3S2.ClH/c1-5-26-20(25)18-16(11-28-12-6-7-27-10-12)23(4)15-8-14(21)19(24)13(17(15)18)9-22(2)3;/h6-8,10,24H,5,9,11H2,1-4H3;1H
InChIKeyUALSWMGQDUTJLB-UHFFFAOYSA-N
XLogP5.66
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.91
LogP ≤ 55.66
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-(thiophen-3-ylsulfanylmethyl)indole-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(thiophen-3-ylsulfanylmethyl)indole-3-carboxylate;hydrochloride (CID 3072313) is ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(thiophen-3-ylsulfanylmethyl)indole-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(thiophen-3-ylsulfanylmethyl)indole-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(thiophen-3-ylsulfanylmethyl)indole-3-carboxylate;hydrochloride is CCOC(=O)c1c(CSc2ccsc2)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-(thiophen-3-ylsulfanylmethyl)indole-3-carboxylate;hydrochloride?
The InChIKey is UALSWMGQDUTJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O3S2.ClH/c1-5-26-20(25)18-16(11-28-12-6-7-27-10-12)23(4)15-8-14(21)19(24)13(17(15)18)9-22(2)3;/h6-8,10,24H,5,9,11H2,1-4H3;1H.
What are the key properties of ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(thiophen-3-ylsulfanylmethyl)indole-3-carboxylate;hydrochloride?
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(thiophen-3-ylsulfanylmethyl)indole-3-carboxylate;hydrochloride has a molecular weight of 519.91 g/mol, XLogP of 5.66, 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-1-methyl-2-(thiophen-3-ylsulfanylmethyl)indole-3-carboxylate;hydrochloride is sourced from PubChem (CID 3072313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).