(5-acetyloxy-3-ethoxycarbonyl-1-methylindol-2-yl)methyl-dimethylazanium chloride

C17H23ClN2O4 — CID 44662074

IUPAC(5-acetyloxy-3-ethoxycarbonyl-1-methylindol-2-yl)methyl-dimethylazanium chloride
SMILESCCOC(=O)c1c(C[NH+](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
LogP-2.07
Rot. Bonds5

About (5-acetyloxy-3-ethoxycarbonyl-1-methylindol-2-yl)methyl-dimethylazanium chloride

(5-acetyloxy-3-ethoxycarbonyl-1-methylindol-2-yl)methyl-dimethylazanium chloride (PubChem CID 44662074) has the molecular formula C17H23ClN2O4 and a molecular weight of 354.83 g/mol. Its IUPAC name is (5-acetyloxy-3-ethoxycarbonyl-1-methylindol-2-yl)methyl-dimethylazanium chloride.

Molecular Properties

Compound Name(5-acetyloxy-3-ethoxycarbonyl-1-methylindol-2-yl)methyl-dimethylazanium chloride
PubChem CID44662074
Molecular FormulaC17H23ClN2O4
Molecular Weight354.83 g/mol
Exact Mass354.13
IUPAC Name(5-acetyloxy-3-ethoxycarbonyl-1-methylindol-2-yl)methyl-dimethylazanium chloride
SMILESCCOC(=O)c1c(C[NH+](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
XLogP-2.07
TPSA61.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 5-2.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-dimethylazanium
CID 3261306
2-(3-ethoxycarbonyl-1,2-dimethylindol-5-yl)oxyethyl-dimethylazanium
CID 4075047
ethyl 1,2-dimethyl-5-(methylcarbamoyloxy)indole-3-carboxylate
CID 792346
(3-carbonochloridoyl-1,2-dimethylindol-5-yl) acetate
CID 86672895
ethyl 1,2-dimethyl-5-(2-phenoxyacetyl)oxyindole-3-carboxylate
CID 1319681
ethyl 5-acetyloxy-2-(carbamimidoylsulfanylmethyl)-1-phenylindole-3-carboxylate
CID 4589750
ethyl 1,2-dimethyl-5-[(2R)-pentan-2-yl]oxyindole-3-carboxylate
CID 99990884
(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-diethylazanium
CID 6962473
ethyl 5-acetyloxy-2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1-phenylindole-3-carboxylate
CID 4916799
ethyl 5-hydroxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
CID 71694791
ethyl 5-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]oxy-1,2-dimethylindole-3-carboxylate
CID 1084360
ethyl 1-methyl-2-(methylaminomethyl)-5-phenylindole-3-carboxylate
CID 170077347

Frequently Asked Questions

What is the IUPAC name of (5-acetyloxy-3-ethoxycarbonyl-1-methylindol-2-yl)methyl-dimethylazanium chloride?
The IUPAC name of (5-acetyloxy-3-ethoxycarbonyl-1-methylindol-2-yl)methyl-dimethylazanium chloride (CID 44662074) is (5-acetyloxy-3-ethoxycarbonyl-1-methylindol-2-yl)methyl-dimethylazanium chloride.
What is the SMILES notation for (5-acetyloxy-3-ethoxycarbonyl-1-methylindol-2-yl)methyl-dimethylazanium chloride?
The canonical SMILES for (5-acetyloxy-3-ethoxycarbonyl-1-methylindol-2-yl)methyl-dimethylazanium chloride is CCOC(=O)c1c(C[NH+](C)C)n(C)c2ccc(OC(C)=O)cc12.[Cl-].
What is the InChIKey of (5-acetyloxy-3-ethoxycarbonyl-1-methylindol-2-yl)methyl-dimethylazanium chloride?
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 (5-acetyloxy-3-ethoxycarbonyl-1-methylindol-2-yl)methyl-dimethylazanium chloride?
(5-acetyloxy-3-ethoxycarbonyl-1-methylindol-2-yl)methyl-dimethylazanium chloride has a molecular weight of 354.83 g/mol, XLogP of -2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyloxy-3-ethoxycarbonyl-1-methylindol-2-yl)methyl-dimethylazanium chloride is sourced from PubChem (CID 44662074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).