ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)-2,3-dihydroindole-3-carboxylate

C22H27BrN2O3S — CID 171350811

IUPACethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)-2,3-dihydroindole-3-carboxylate
SMILESCCOC(=O)C1c2c(cc(Br)c(O)c2CN(C)C)N(C)C1CSc1ccccc1
InChIInChI=1S/C22H27BrN2O3S/c1-5-28-22(27)20-18(13-29-14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3/h6-11,18,20,26H,5,12-13H2,1-4H3
InChIKeyBWDSQQNKQQMRLL-UHFFFAOYSA-N
MW479.44 g/mol
LogP4.47
Rot. Bonds7

About ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)-2,3-dihydroindole-3-carboxylate

ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)-2,3-dihydroindole-3-carboxylate (PubChem CID 171350811) has the molecular formula C22H27BrN2O3S and a molecular weight of 479.44 g/mol. Its IUPAC name is ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)-2,3-dihydroindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)-2,3-dihydroindole-3-carboxylate
PubChem CID171350811
Molecular FormulaC22H27BrN2O3S
Molecular Weight479.44 g/mol
Exact Mass478.09
IUPAC Nameethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)-2,3-dihydroindole-3-carboxylate
SMILESCCOC(=O)C1c2c(cc(Br)c(O)c2CN(C)C)N(C)C1CSc1ccccc1
InChIInChI=1S/C22H27BrN2O3S/c1-5-28-22(27)20-18(13-29-14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3/h6-11,18,20,26H,5,12-13H2,1-4H3
InChIKeyBWDSQQNKQQMRLL-UHFFFAOYSA-N
XLogP4.47
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.44
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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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 5-bromo-7-[(dimethylamino)methyl]-6-hydroxy-1-methyl-2-(naphthalen-2-ylsulfanylmethyl)indole-3-carboxylate;hydrate;hydrochloride
CID 25195492
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(N-methylanilino)methyl]indole-3-carboxylate
CID 14741272
ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-[(Z)-1-(2-methylphenoxy)prop-1-enyl]-2-(phenylsulfanylmethyl)indole-3-carboxylate
CID 143583168
6-bromo-1-cyclopropyl-4-[(dimethylamino)methyl]-2-(phenylsulfanylmethyl)indol-5-ol
CID 141286023
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-propan-2-yl-2-[(4-propan-2-ylphenyl)sulfanylmethyl]indole-3-carboxylate
CID 59820705
ethyl 4-(phenylsulfanylmethyl)piperidine-1-carboxylate
CID 110672480
ethyl 8-bromo-2-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 143663174
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(3-phenoxy-1-sulfanylpropyl)indole-3-carboxylate
CID 87321590
ethyl 6-bromo-1-cyclopropyl-4-[(dimethylamino)methyl]-5-hydroxy-2-(2-phenylethylsulfanylmethyl)indole-3-carboxylate;hydrochloride
CID 67241324
ethyl (2S,3R)-1-methyl-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)-2,3-dihydroindole-3-carboxylate?
The IUPAC name of ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)-2,3-dihydroindole-3-carboxylate (CID 171350811) is ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)-2,3-dihydroindole-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)-2,3-dihydroindole-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)-2,3-dihydroindole-3-carboxylate is CCOC(=O)C1c2c(cc(Br)c(O)c2CN(C)C)N(C)C1CSc1ccccc1.
What is the InChIKey of ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)-2,3-dihydroindole-3-carboxylate?
The InChIKey is BWDSQQNKQQMRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O3S/c1-5-28-22(27)20-18(13-29-14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3/h6-11,18,20,26H,5,12-13H2,1-4H3.
What are the key properties of ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)-2,3-dihydroindole-3-carboxylate?
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)-2,3-dihydroindole-3-carboxylate has a molecular weight of 479.44 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)-2,3-dihydroindole-3-carboxylate is sourced from PubChem (CID 171350811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).