ethyl 5-acetyloxy-2-[(dimethylamino)methyl]-1-methylindole-3-carboxylate;hydrochloride

C17H23ClN2O4 — CID 2882647

IUPACethyl 5-acetyloxy-2-[(dimethylamino)methyl]-1-methylindole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(CN(C)C)n(C)c2ccc(OC(C)=O)cc12.Cl
InChIInChI=1S/C17H22N2O4.ClH/c1-6-22-17(21)16-13-9-12(23-11(2)20)7-8-14(13)19(5)15(16)10-18(3)4;/h7-9H,6,10H2,1-5H3;1H
InChIKeyGGLJCXVOJPXFKM-UHFFFAOYSA-N
MW354.83 g/mol
LogP2.76
Rot. Bonds5

About ethyl 5-acetyloxy-2-[(dimethylamino)methyl]-1-methylindole-3-carboxylate;hydrochloride

ethyl 5-acetyloxy-2-[(dimethylamino)methyl]-1-methylindole-3-carboxylate;hydrochloride (PubChem CID 2882647) has the molecular formula C17H23ClN2O4 and a molecular weight of 354.83 g/mol. Its IUPAC name is ethyl 5-acetyloxy-2-[(dimethylamino)methyl]-1-methylindole-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 5-acetyloxy-2-[(dimethylamino)methyl]-1-methylindole-3-carboxylate;hydrochloride
PubChem CID2882647
Molecular FormulaC17H23ClN2O4
Molecular Weight354.83 g/mol
Exact Mass354.13
IUPAC Nameethyl 5-acetyloxy-2-[(dimethylamino)methyl]-1-methylindole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(CN(C)C)n(C)c2ccc(OC(C)=O)cc12.Cl
InChIInChI=1S/C17H22N2O4.ClH/c1-6-22-17(21)16-13-9-12(23-11(2)20)7-8-14(13)19(5)15(16)10-18(3)4;/h7-9H,6,10H2,1-5H3;1H
InChIKeyGGLJCXVOJPXFKM-UHFFFAOYSA-N
XLogP2.76
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyloxy-2-[(dimethylamino)methyl]-1-methylindole-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 5-acetyloxy-2-[(dimethylamino)methyl]-1-methylindole-3-carboxylate;hydrochloride (CID 2882647) is ethyl 5-acetyloxy-2-[(dimethylamino)methyl]-1-methylindole-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 5-acetyloxy-2-[(dimethylamino)methyl]-1-methylindole-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 5-acetyloxy-2-[(dimethylamino)methyl]-1-methylindole-3-carboxylate;hydrochloride is CCOC(=O)c1c(CN(C)C)n(C)c2ccc(OC(C)=O)cc12.Cl.
What is the InChIKey of ethyl 5-acetyloxy-2-[(dimethylamino)methyl]-1-methylindole-3-carboxylate;hydrochloride?
The InChIKey is GGLJCXVOJPXFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4.ClH/c1-6-22-17(21)16-13-9-12(23-11(2)20)7-8-14(13)19(5)15(16)10-18(3)4;/h7-9H,6,10H2,1-5H3;1H.
What are the key properties of ethyl 5-acetyloxy-2-[(dimethylamino)methyl]-1-methylindole-3-carboxylate;hydrochloride?
ethyl 5-acetyloxy-2-[(dimethylamino)methyl]-1-methylindole-3-carboxylate;hydrochloride has a molecular weight of 354.83 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyloxy-2-[(dimethylamino)methyl]-1-methylindole-3-carboxylate;hydrochloride is sourced from PubChem (CID 2882647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).