2-(3-ethoxycarbonyl-1,2-dimethylindol-5-yl)oxyethyl-dimethylazanium

C17H25N2O3+ — CID 4075047

IUPAC2-(3-ethoxycarbonyl-1,2-dimethylindol-5-yl)oxyethyl-dimethylazanium
SMILESCCOC(=O)c1c(C)n(C)c2ccc(OCC[NH+](C)C)cc12
InChIInChI=1S/C17H24N2O3/c1-6-21-17(20)16-12(2)19(5)15-8-7-13(11-14(15)16)22-10-9-18(3)4/h7-8,11H,6,9-10H2,1-5H3/p+1
InChIKeyJCJYZOLORQHTDS-UHFFFAOYSA-O
MW305.40 g/mol
LogP1.19
Rot. Bonds6

About 2-(3-ethoxycarbonyl-1,2-dimethylindol-5-yl)oxyethyl-dimethylazanium

2-(3-ethoxycarbonyl-1,2-dimethylindol-5-yl)oxyethyl-dimethylazanium (PubChem CID 4075047) has the molecular formula C17H25N2O3+ and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-(3-ethoxycarbonyl-1,2-dimethylindol-5-yl)oxyethyl-dimethylazanium.

Molecular Properties

Compound Name2-(3-ethoxycarbonyl-1,2-dimethylindol-5-yl)oxyethyl-dimethylazanium
PubChem CID4075047
Molecular FormulaC17H25N2O3+
Molecular Weight305.40 g/mol
Exact Mass305.19
IUPAC Name2-(3-ethoxycarbonyl-1,2-dimethylindol-5-yl)oxyethyl-dimethylazanium
SMILESCCOC(=O)c1c(C)n(C)c2ccc(OCC[NH+](C)C)cc12
InChIInChI=1S/C17H24N2O3/c1-6-21-17(20)16-12(2)19(5)15-8-7-13(11-14(15)16)22-10-9-18(3)4/h7-8,11H,6,9-10H2,1-5H3/p+1
InChIKeyJCJYZOLORQHTDS-UHFFFAOYSA-O
XLogP1.19
TPSA44.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1,2-dimethyl-5-[(2R)-pentan-2-yl]oxyindole-3-carboxylate
CID 99990884
ethyl 1,2-dimethyl-5-(methylcarbamoyloxy)indole-3-carboxylate
CID 792346
ethyl 1,2-dimethyl-5-(2-phenoxyacetyl)oxyindole-3-carboxylate
CID 1319681
ethyl 5-[(2S)-3-anilino-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate
CID 1091088
ethyl 5-[4-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]butoxy]-1,2-dimethylindole-3-carboxylate
CID 175423471
ethyl 5-[3-(azepan-1-yl)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate
CID 4109523
ethyl 5-(2-hydroxy-3-morpholin-4-ium-4-ylpropoxy)-1,2-dimethylindole-3-carboxylate
CID 3488357
ethyl 5-[3-(cyclopentylamino)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate
CID 17028311
ethyl 5-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-1,2-dimethylindole-3-carboxylate
CID 2206265
(5-acetyloxy-3-ethoxycarbonyl-1-methylindol-2-yl)methyl-dimethylazanium chloride
CID 44662074
ethyl 1-(4-methoxyphenyl)-2-methyl-5-(2-phenoxyethoxy)indole-3-carboxylate
CID 2076757
ethyl 5-[2-(dimethylamino)ethoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 23768342

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxycarbonyl-1,2-dimethylindol-5-yl)oxyethyl-dimethylazanium?
The IUPAC name of 2-(3-ethoxycarbonyl-1,2-dimethylindol-5-yl)oxyethyl-dimethylazanium (CID 4075047) is 2-(3-ethoxycarbonyl-1,2-dimethylindol-5-yl)oxyethyl-dimethylazanium.
What is the SMILES notation for 2-(3-ethoxycarbonyl-1,2-dimethylindol-5-yl)oxyethyl-dimethylazanium?
The canonical SMILES for 2-(3-ethoxycarbonyl-1,2-dimethylindol-5-yl)oxyethyl-dimethylazanium is CCOC(=O)c1c(C)n(C)c2ccc(OCC[NH+](C)C)cc12.
What is the InChIKey of 2-(3-ethoxycarbonyl-1,2-dimethylindol-5-yl)oxyethyl-dimethylazanium?
The InChIKey is JCJYZOLORQHTDS-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H24N2O3/c1-6-21-17(20)16-12(2)19(5)15-8-7-13(11-14(15)16)22-10-9-18(3)4/h7-8,11H,6,9-10H2,1-5H3/p+1.
What are the key properties of 2-(3-ethoxycarbonyl-1,2-dimethylindol-5-yl)oxyethyl-dimethylazanium?
2-(3-ethoxycarbonyl-1,2-dimethylindol-5-yl)oxyethyl-dimethylazanium has a molecular weight of 305.40 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxycarbonyl-1,2-dimethylindol-5-yl)oxyethyl-dimethylazanium is sourced from PubChem (CID 4075047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).