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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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).