ethyl 4-[(dimethylamino)methyl]-5-hydroxy-6-methoxy-2-methyl-1H-indole-3-carboxylate;hydrochloride

C16H23ClN2O4 — CID 134117987

IUPACethyl 4-[(dimethylamino)methyl]-5-hydroxy-6-methoxy-2-methyl-1H-indole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(C)[nH]c2cc(OC)c(O)c(CN(C)C)c12.Cl
InChIInChI=1S/C16H22N2O4.ClH/c1-6-22-16(20)13-9(2)17-11-7-12(21-5)15(19)10(14(11)13)8-18(3)4;/h7,17,19H,6,8H2,1-5H3;1H
InChIKeyUTKQYUJEPSGOGZ-UHFFFAOYSA-N
MW342.82 g/mol
LogP2.85
Rot. Bonds5

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

ethyl 4-[(dimethylamino)methyl]-5-hydroxy-6-methoxy-2-methyl-1H-indole-3-carboxylate;hydrochloride (PubChem CID 134117987) has the molecular formula C16H23ClN2O4 and a molecular weight of 342.82 g/mol. Its IUPAC name is ethyl 4-[(dimethylamino)methyl]-5-hydroxy-6-methoxy-2-methyl-1H-indole-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[(dimethylamino)methyl]-5-hydroxy-6-methoxy-2-methyl-1H-indole-3-carboxylate;hydrochloride
PubChem CID134117987
Molecular FormulaC16H23ClN2O4
Molecular Weight342.82 g/mol
Exact Mass342.13
IUPAC Nameethyl 4-[(dimethylamino)methyl]-5-hydroxy-6-methoxy-2-methyl-1H-indole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(C)[nH]c2cc(OC)c(O)c(CN(C)C)c12.Cl
InChIInChI=1S/C16H22N2O4.ClH/c1-6-22-16(20)13-9(2)17-11-7-12(21-5)15(19)10(14(11)13)8-18(3)4;/h7,17,19H,6,8H2,1-5H3;1H
InChIKeyUTKQYUJEPSGOGZ-UHFFFAOYSA-N
XLogP2.85
TPSA74.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.82
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4,6-bis[(dimethylamino)methyl]-5-hydroxy-2-methyl-1H-indole-3-carboxylate;dihydrochloride
CID 13181226
ethyl 6-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1H-indole-3-carboxylate;hydrochloride
CID 134108985
ethyl 2-(3,4-dimethoxyphenyl)-4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-carboxylate;hydrochloride
CID 24834988
(4-fluorophenyl)methyl 4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1H-indole-3-carboxylate
CID 54079579
ethyl 5-(dimethylamino)-2-methyl-1H-indole-3-carboxylate
CID 12537598
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
CID 1405662
ethyl 2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate;hydrochloride
CID 67244169
ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-(2-methoxy-2-oxoethyl)-2-methylindole-3-carboxylate;hydrochloride
CID 90485730
ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate
CID 907671
2-[(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)methyl]propanedioic acid
CID 44718715
ethyl 4-amino-5-(4-hydroxy-3-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 28805835
ethyl 3-[(dimethylamino)methyl]-5-methyl-1H-indole-2-carboxylate
CID 938498

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(dimethylamino)methyl]-5-hydroxy-6-methoxy-2-methyl-1H-indole-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-[(dimethylamino)methyl]-5-hydroxy-6-methoxy-2-methyl-1H-indole-3-carboxylate;hydrochloride (CID 134117987) is ethyl 4-[(dimethylamino)methyl]-5-hydroxy-6-methoxy-2-methyl-1H-indole-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-[(dimethylamino)methyl]-5-hydroxy-6-methoxy-2-methyl-1H-indole-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-[(dimethylamino)methyl]-5-hydroxy-6-methoxy-2-methyl-1H-indole-3-carboxylate;hydrochloride is CCOC(=O)c1c(C)[nH]c2cc(OC)c(O)c(CN(C)C)c12.Cl.
What is the InChIKey of ethyl 4-[(dimethylamino)methyl]-5-hydroxy-6-methoxy-2-methyl-1H-indole-3-carboxylate;hydrochloride?
The InChIKey is UTKQYUJEPSGOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4.ClH/c1-6-22-16(20)13-9(2)17-11-7-12(21-5)15(19)10(14(11)13)8-18(3)4;/h7,17,19H,6,8H2,1-5H3;1H.
What are the key properties of ethyl 4-[(dimethylamino)methyl]-5-hydroxy-6-methoxy-2-methyl-1H-indole-3-carboxylate;hydrochloride?
ethyl 4-[(dimethylamino)methyl]-5-hydroxy-6-methoxy-2-methyl-1H-indole-3-carboxylate;hydrochloride has a molecular weight of 342.82 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(dimethylamino)methyl]-5-hydroxy-6-methoxy-2-methyl-1H-indole-3-carboxylate;hydrochloride is sourced from PubChem (CID 134117987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).