ethyl 2-[1-(3,3-diethoxypropyl)-2,3-dimethylindol-1-ium-3-yl]acetate;ethyl 2-(2,3-dimethylindol-3-yl)acetate

C35H49N2O6+ — CID 162183885

IUPACethyl 2-[1-(3,3-diethoxypropyl)-2,3-dimethylindol-1-ium-3-yl]acetate;ethyl 2-(2,3-dimethylindol-3-yl)acetate
SMILESCCOC(=O)CC1(C)C(C)=Nc2ccccc21.CCOC(=O)CC1(C)C(C)=[N+](CCC(OCC)OCC)c2ccccc21
InChIInChI=1S/C21H32NO4.C14H17NO2/c1-6-24-19(23)15-21(5)16(4)22(18-12-10-9-11-17(18)21)14-13-20(25-7-2)26-8-3;1-4-17-13(16)9-14(3)10(2)15-12-8-6-5-7-11(12)14/h9-12,20H,6-8,13-15H2,1-5H3;5-8H,4,9H2,1-3H3/q+1;
InChIKeyZPKDTZPAHVSFCY-UHFFFAOYSA-N
MW593.79 g/mol
LogP6.81
Rot. Bonds13

About ethyl 2-[1-(3,3-diethoxypropyl)-2,3-dimethylindol-1-ium-3-yl]acetate;ethyl 2-(2,3-dimethylindol-3-yl)acetate

ethyl 2-[1-(3,3-diethoxypropyl)-2,3-dimethylindol-1-ium-3-yl]acetate;ethyl 2-(2,3-dimethylindol-3-yl)acetate (PubChem CID 162183885) has the molecular formula C35H49N2O6+ and a molecular weight of 593.79 g/mol. Its IUPAC name is ethyl 2-[1-(3,3-diethoxypropyl)-2,3-dimethylindol-1-ium-3-yl]acetate;ethyl 2-(2,3-dimethylindol-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-[1-(3,3-diethoxypropyl)-2,3-dimethylindol-1-ium-3-yl]acetate;ethyl 2-(2,3-dimethylindol-3-yl)acetate
PubChem CID162183885
Molecular FormulaC35H49N2O6+
Molecular Weight593.79 g/mol
Exact Mass593.36
IUPAC Nameethyl 2-[1-(3,3-diethoxypropyl)-2,3-dimethylindol-1-ium-3-yl]acetate;ethyl 2-(2,3-dimethylindol-3-yl)acetate
SMILESCCOC(=O)CC1(C)C(C)=Nc2ccccc21.CCOC(=O)CC1(C)C(C)=[N+](CCC(OCC)OCC)c2ccccc21
InChIInChI=1S/C21H32NO4.C14H17NO2/c1-6-24-19(23)15-21(5)16(4)22(18-12-10-9-11-17(18)21)14-13-20(25-7-2)26-8-3;1-4-17-13(16)9-14(3)10(2)15-12-8-6-5-7-11(12)14/h9-12,20H,6-8,13-15H2,1-5H3;5-8H,4,9H2,1-3H3/q+1;
InChIKeyZPKDTZPAHVSFCY-UHFFFAOYSA-N
XLogP6.81
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.79
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(1,2-dimethylbenzo[e]indol-1-yl)acetate
CID 135232507
ethyl 5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoate bromide
CID 12039338
ethyl 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoate
CID 59310591
sodium;ethyl 2-(1,2-dimethylbenzo[e]indol-1-yl)acetate;ethyl 2-(1,2,7-trimethylbenzo[e]indol-1-yl)acetate
CID 159637671
ethyl 3-methyl-2-phenylindole-3-carboxylate
CID 46854944
4-(2,3-dimethylindol-3-yl)butanoic acid
CID 59360624
ethyl 3-methylindazole-3-carboxylate
CID 121222577
4-[2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid
CID 59422446
carbon monoxide;chromium(6+);ethyl 2-[8-(2-ethoxy-2-oxoethyl)-7,8-dihydroxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]acetate
CID 11986200
methyl 2-ethyl-3-methylindole-3-carboxylate
CID 2752617
1,1-dimethoxyethane;ethyl 4-bromobutanoate;ethyl 4-[2-[3-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-[(2E)-2-[(E)-3-[1-(4-ethoxy-4-oxobutyl)-2,3,3-trimethylindol-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butanoate;ethyl 4-(2,3,3-trimethylindol-1-ium-1-yl)butanoate;methane;2,3,3-trimethylindole;dibromide
CID 159374314
ethyl 2,3-dimethylindole-3-carboxylate;2,4,6-trinitrophenol
CID 2752817

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(3,3-diethoxypropyl)-2,3-dimethylindol-1-ium-3-yl]acetate;ethyl 2-(2,3-dimethylindol-3-yl)acetate?
The IUPAC name of ethyl 2-[1-(3,3-diethoxypropyl)-2,3-dimethylindol-1-ium-3-yl]acetate;ethyl 2-(2,3-dimethylindol-3-yl)acetate (CID 162183885) is ethyl 2-[1-(3,3-diethoxypropyl)-2,3-dimethylindol-1-ium-3-yl]acetate;ethyl 2-(2,3-dimethylindol-3-yl)acetate.
What is the SMILES notation for ethyl 2-[1-(3,3-diethoxypropyl)-2,3-dimethylindol-1-ium-3-yl]acetate;ethyl 2-(2,3-dimethylindol-3-yl)acetate?
The canonical SMILES for ethyl 2-[1-(3,3-diethoxypropyl)-2,3-dimethylindol-1-ium-3-yl]acetate;ethyl 2-(2,3-dimethylindol-3-yl)acetate is CCOC(=O)CC1(C)C(C)=Nc2ccccc21.CCOC(=O)CC1(C)C(C)=[N+](CCC(OCC)OCC)c2ccccc21.
What is the InChIKey of ethyl 2-[1-(3,3-diethoxypropyl)-2,3-dimethylindol-1-ium-3-yl]acetate;ethyl 2-(2,3-dimethylindol-3-yl)acetate?
The InChIKey is ZPKDTZPAHVSFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32NO4.C14H17NO2/c1-6-24-19(23)15-21(5)16(4)22(18-12-10-9-11-17(18)21)14-13-20(25-7-2)26-8-3;1-4-17-13(16)9-14(3)10(2)15-12-8-6-5-7-11(12)14/h9-12,20H,6-8,13-15H2,1-5H3;5-8H,4,9H2,1-3H3/q+1;.
What are the key properties of ethyl 2-[1-(3,3-diethoxypropyl)-2,3-dimethylindol-1-ium-3-yl]acetate;ethyl 2-(2,3-dimethylindol-3-yl)acetate?
ethyl 2-[1-(3,3-diethoxypropyl)-2,3-dimethylindol-1-ium-3-yl]acetate;ethyl 2-(2,3-dimethylindol-3-yl)acetate has a molecular weight of 593.79 g/mol, XLogP of 6.81, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(3,3-diethoxypropyl)-2,3-dimethylindol-1-ium-3-yl]acetate;ethyl 2-(2,3-dimethylindol-3-yl)acetate is sourced from PubChem (CID 162183885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).