ethyl 2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate;hydrochloride

C24H31ClN2O5S — CID 67244169

IUPACethyl 2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(CSc2ccc(OC)c(OC)c2)n(C)c2ccc(O)c(CN(C)C)c12.Cl
InChIInChI=1S/C24H30N2O5S.ClH/c1-7-31-24(28)23-18(14-32-15-8-11-20(29-5)21(12-15)30-6)26(4)17-9-10-19(27)16(22(17)23)13-25(2)3;/h8-12,27H,7,13-14H2,1-6H3;1H
InChIKeyBLLILWXRIJOJIB-UHFFFAOYSA-N
MW495.04 g/mol
LogP4.85
Rot. Bonds9

About ethyl 2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate;hydrochloride

ethyl 2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate;hydrochloride (PubChem CID 67244169) has the molecular formula C24H31ClN2O5S and a molecular weight of 495.04 g/mol. Its IUPAC name is ethyl 2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate;hydrochloride
PubChem CID67244169
Molecular FormulaC24H31ClN2O5S
Molecular Weight495.04 g/mol
Exact Mass494.16
IUPAC Nameethyl 2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(CSc2ccc(OC)c(OC)c2)n(C)c2ccc(O)c(CN(C)C)c12.Cl
InChIInChI=1S/C24H30N2O5S.ClH/c1-7-31-24(28)23-18(14-32-15-8-11-20(29-5)21(12-15)30-6)26(4)17-9-10-19(27)16(22(17)23)13-25(2)3;/h8-12,27H,7,13-14H2,1-6H3;1H
InChIKeyBLLILWXRIJOJIB-UHFFFAOYSA-N
XLogP4.85
TPSA73.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.04
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate;hydrochloride 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 1-cyclopropyl-4-[(dimethylamino)methyl]-2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxyindole-3-carboxylate
CID 59820757
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate;phosphoric acid
CID 11613939
ethyl 2-(3,4-dimethoxyphenyl)-4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-carboxylate;hydrochloride
CID 24834988
ethyl 4-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
CID 150309043
ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-[(Z)-1-(2-methylphenoxy)prop-1-enyl]-2-(phenylsulfanylmethyl)indole-3-carboxylate
CID 143583168
ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-(2-methoxy-2-oxoethyl)-2-methylindole-3-carboxylate;hydrochloride
CID 90485730
ethyl 5-bromo-7-[(dimethylamino)methyl]-6-hydroxy-1-methyl-2-(naphthalen-2-ylsulfanylmethyl)indole-3-carboxylate;hydrate;hydrochloride
CID 25195492
ethyl 5-bromo-4-[(dimethylamino)methyl]-2-[(4-ethylphenyl)sulfanylmethyl]-1-hydroxy-6-methylindole-3-carboxylate
CID 23903199
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-[(dimethylamino)methyl]-2-[(4-ethylphenyl)sulfanylmethyl]-5-hydroxy-1-benzofuran-3-carboxylate chloride
CID 53352244
ethyl 6-bromo-1-cyclopropyl-2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-5-hydroxy-4-(morpholin-4-ylmethyl)indole-3-carboxylate
CID 59820740

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate;hydrochloride (CID 67244169) is ethyl 2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate;hydrochloride is CCOC(=O)c1c(CSc2ccc(OC)c(OC)c2)n(C)c2ccc(O)c(CN(C)C)c12.Cl.
What is the InChIKey of ethyl 2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate;hydrochloride?
The InChIKey is BLLILWXRIJOJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5S.ClH/c1-7-31-24(28)23-18(14-32-15-8-11-20(29-5)21(12-15)30-6)26(4)17-9-10-19(27)16(22(17)23)13-25(2)3;/h8-12,27H,7,13-14H2,1-6H3;1H.
What are the key properties of ethyl 2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate;hydrochloride?
ethyl 2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate;hydrochloride has a molecular weight of 495.04 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate;hydrochloride is sourced from PubChem (CID 67244169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).