ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-(2-methoxy-2-oxoethyl)-2-methylindole-3-carboxylate;hydrochloride

C18H25ClN2O5 — CID 90485730

IUPACethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-(2-methoxy-2-oxoethyl)-2-methylindole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(C)n(CC(=O)OC)c2ccc(O)c(CN(C)C)c12.Cl
InChIInChI=1S/C18H24N2O5.ClH/c1-6-25-18(23)16-11(2)20(10-15(22)24-5)13-7-8-14(21)12(17(13)16)9-19(3)4;/h7-8,21H,6,9-10H2,1-5H3;1H
InChIKeyBOYQCSOOKRJINM-UHFFFAOYSA-N
MW384.86 g/mol
LogP2.49
Rot. Bonds6

About ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-(2-methoxy-2-oxoethyl)-2-methylindole-3-carboxylate;hydrochloride

ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-(2-methoxy-2-oxoethyl)-2-methylindole-3-carboxylate;hydrochloride (PubChem CID 90485730) has the molecular formula C18H25ClN2O5 and a molecular weight of 384.86 g/mol. Its IUPAC name is ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-(2-methoxy-2-oxoethyl)-2-methylindole-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-(2-methoxy-2-oxoethyl)-2-methylindole-3-carboxylate;hydrochloride
PubChem CID90485730
Molecular FormulaC18H25ClN2O5
Molecular Weight384.86 g/mol
Exact Mass384.15
IUPAC Nameethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-(2-methoxy-2-oxoethyl)-2-methylindole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(C)n(CC(=O)OC)c2ccc(O)c(CN(C)C)c12.Cl
InChIInChI=1S/C18H24N2O5.ClH/c1-6-25-18(23)16-11(2)20(10-15(22)24-5)13-7-8-14(21)12(17(13)16)9-19(3)4;/h7-8,21H,6,9-10H2,1-5H3;1H
InChIKeyBOYQCSOOKRJINM-UHFFFAOYSA-N
XLogP2.49
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 52.49
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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Related Compounds

ethyl 2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate;hydrochloride
CID 67244169
ethyl 1-cyclopropyl-4-[(dimethylamino)methyl]-2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxyindole-3-carboxylate
CID 59820757
ethyl 2-(3,4-dimethoxyphenyl)-4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-carboxylate;hydrochloride
CID 24834988
ethyl 4-[(dimethylamino)methyl]-5-hydroxy-6-methoxy-2-methyl-1H-indole-3-carboxylate;hydrochloride
CID 134117987
ethyl 2-(benzylsulfanylmethyl)-4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-carboxylate chloride
CID 53351254
ethyl 4-[(dimethylamino)methyl]-2-[(4-ethylphenyl)sulfanylmethyl]-5-hydroxy-1-benzofuran-3-carboxylate chloride
CID 53352244
2-(3-ethoxycarbonyl-5-hydroxy-2-methyl-1-propan-2-ylindol-4-yl)propanoic acid
CID 54052596
ethyl 5-hydroxy-1-(4-methoxyphenyl)-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
CID 7327705
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(N-methylanilino)methyl]indole-3-carboxylate
CID 14741272
ethyl 6-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1H-indole-3-carboxylate;hydrochloride
CID 134108985
ethyl 1-(4-fluorophenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
CID 164520780
ethyl 4,6-bis[(dimethylamino)methyl]-5-hydroxy-2-methyl-1H-indole-3-carboxylate;dihydrochloride
CID 13181226

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-(2-methoxy-2-oxoethyl)-2-methylindole-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-(2-methoxy-2-oxoethyl)-2-methylindole-3-carboxylate;hydrochloride (CID 90485730) is ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-(2-methoxy-2-oxoethyl)-2-methylindole-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-(2-methoxy-2-oxoethyl)-2-methylindole-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-(2-methoxy-2-oxoethyl)-2-methylindole-3-carboxylate;hydrochloride is CCOC(=O)c1c(C)n(CC(=O)OC)c2ccc(O)c(CN(C)C)c12.Cl.
What is the InChIKey of ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-(2-methoxy-2-oxoethyl)-2-methylindole-3-carboxylate;hydrochloride?
The InChIKey is BOYQCSOOKRJINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5.ClH/c1-6-25-18(23)16-11(2)20(10-15(22)24-5)13-7-8-14(21)12(17(13)16)9-19(3)4;/h7-8,21H,6,9-10H2,1-5H3;1H.
What are the key properties of ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-(2-methoxy-2-oxoethyl)-2-methylindole-3-carboxylate;hydrochloride?
ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-(2-methoxy-2-oxoethyl)-2-methylindole-3-carboxylate;hydrochloride has a molecular weight of 384.86 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-(2-methoxy-2-oxoethyl)-2-methylindole-3-carboxylate;hydrochloride is sourced from PubChem (CID 90485730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).