ethyl 5-bromo-7-[(dimethylamino)methyl]-6-hydroxy-1-methyl-2-(naphthalen-2-ylsulfanylmethyl)indole-3-carboxylate;hydrate;hydrochloride

C26H30BrClN2O4S — CID 25195492

IUPACethyl 5-bromo-7-[(dimethylamino)methyl]-6-hydroxy-1-methyl-2-(naphthalen-2-ylsulfanylmethyl)indole-3-carboxylate;hydrate;hydrochloride
SMILESCCOC(=O)c1c(CSc2ccc3ccccc3c2)n(C)c2c(CN(C)C)c(O)c(Br)cc12.Cl.O
InChIInChI=1S/C26H27BrN2O3S.ClH.H2O/c1-5-32-26(31)23-19-13-21(27)25(30)20(14-28(2)3)24(19)29(4)22(23)15-33-18-11-10-16-8-6-7-9-17(16)12-18;;/h6-13,30H,5,14-15H2,1-4H3;1H;1H2
InChIKeyMPHKAWXLIJCOSA-UHFFFAOYSA-N
MW581.96 g/mol
LogP5.93
Rot. Bonds7

About ethyl 5-bromo-7-[(dimethylamino)methyl]-6-hydroxy-1-methyl-2-(naphthalen-2-ylsulfanylmethyl)indole-3-carboxylate;hydrate;hydrochloride

ethyl 5-bromo-7-[(dimethylamino)methyl]-6-hydroxy-1-methyl-2-(naphthalen-2-ylsulfanylmethyl)indole-3-carboxylate;hydrate;hydrochloride (PubChem CID 25195492) has the molecular formula C26H30BrClN2O4S and a molecular weight of 581.96 g/mol. Its IUPAC name is ethyl 5-bromo-7-[(dimethylamino)methyl]-6-hydroxy-1-methyl-2-(naphthalen-2-ylsulfanylmethyl)indole-3-carboxylate;hydrate;hydrochloride.

Molecular Properties

Compound Nameethyl 5-bromo-7-[(dimethylamino)methyl]-6-hydroxy-1-methyl-2-(naphthalen-2-ylsulfanylmethyl)indole-3-carboxylate;hydrate;hydrochloride
PubChem CID25195492
Molecular FormulaC26H30BrClN2O4S
Molecular Weight581.96 g/mol
Exact Mass580.08
IUPAC Nameethyl 5-bromo-7-[(dimethylamino)methyl]-6-hydroxy-1-methyl-2-(naphthalen-2-ylsulfanylmethyl)indole-3-carboxylate;hydrate;hydrochloride
SMILESCCOC(=O)c1c(CSc2ccc3ccccc3c2)n(C)c2c(CN(C)C)c(O)c(Br)cc12.Cl.O
InChIInChI=1S/C26H27BrN2O3S.ClH.H2O/c1-5-32-26(31)23-19-13-21(27)25(30)20(14-28(2)3)24(19)29(4)22(23)15-33-18-11-10-16-8-6-7-9-17(16)12-18;;/h6-13,30H,5,14-15H2,1-4H3;1H;1H2
InChIKeyMPHKAWXLIJCOSA-UHFFFAOYSA-N
XLogP5.93
TPSA86.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.96
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-propan-2-yl-2-[(4-propan-2-ylphenyl)sulfanylmethyl]indole-3-carboxylate
CID 59820705
ethyl 2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate;hydrochloride
CID 67244169
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(N-methylanilino)methyl]indole-3-carboxylate
CID 14741272
ethyl 6-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate
CID 1070877
ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-[(Z)-1-(2-methylphenoxy)prop-1-enyl]-2-(phenylsulfanylmethyl)indole-3-carboxylate
CID 143583168
ethyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate
CID 90643727
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)-2,3-dihydroindole-3-carboxylate
CID 171350811
3-[(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methylsulfanyl]benzoic acid
CID 129316193
ethyl 6-bromo-2-[(4-cyanophenoxy)methyl]-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate
CID 50742610
ethyl 5-bromo-4-[(dimethylamino)methyl]-2-[(4-ethylphenyl)sulfanylmethyl]-1-hydroxy-6-methylindole-3-carboxylate
CID 23903199

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-7-[(dimethylamino)methyl]-6-hydroxy-1-methyl-2-(naphthalen-2-ylsulfanylmethyl)indole-3-carboxylate;hydrate;hydrochloride?
The IUPAC name of ethyl 5-bromo-7-[(dimethylamino)methyl]-6-hydroxy-1-methyl-2-(naphthalen-2-ylsulfanylmethyl)indole-3-carboxylate;hydrate;hydrochloride (CID 25195492) is ethyl 5-bromo-7-[(dimethylamino)methyl]-6-hydroxy-1-methyl-2-(naphthalen-2-ylsulfanylmethyl)indole-3-carboxylate;hydrate;hydrochloride.
What is the SMILES notation for ethyl 5-bromo-7-[(dimethylamino)methyl]-6-hydroxy-1-methyl-2-(naphthalen-2-ylsulfanylmethyl)indole-3-carboxylate;hydrate;hydrochloride?
The canonical SMILES for ethyl 5-bromo-7-[(dimethylamino)methyl]-6-hydroxy-1-methyl-2-(naphthalen-2-ylsulfanylmethyl)indole-3-carboxylate;hydrate;hydrochloride is CCOC(=O)c1c(CSc2ccc3ccccc3c2)n(C)c2c(CN(C)C)c(O)c(Br)cc12.Cl.O.
What is the InChIKey of ethyl 5-bromo-7-[(dimethylamino)methyl]-6-hydroxy-1-methyl-2-(naphthalen-2-ylsulfanylmethyl)indole-3-carboxylate;hydrate;hydrochloride?
The InChIKey is MPHKAWXLIJCOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN2O3S.ClH.H2O/c1-5-32-26(31)23-19-13-21(27)25(30)20(14-28(2)3)24(19)29(4)22(23)15-33-18-11-10-16-8-6-7-9-17(16)12-18;;/h6-13,30H,5,14-15H2,1-4H3;1H;1H2.
What are the key properties of ethyl 5-bromo-7-[(dimethylamino)methyl]-6-hydroxy-1-methyl-2-(naphthalen-2-ylsulfanylmethyl)indole-3-carboxylate;hydrate;hydrochloride?
ethyl 5-bromo-7-[(dimethylamino)methyl]-6-hydroxy-1-methyl-2-(naphthalen-2-ylsulfanylmethyl)indole-3-carboxylate;hydrate;hydrochloride has a molecular weight of 581.96 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-7-[(dimethylamino)methyl]-6-hydroxy-1-methyl-2-(naphthalen-2-ylsulfanylmethyl)indole-3-carboxylate;hydrate;hydrochloride is sourced from PubChem (CID 25195492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).