ethane;ethyl 1,3-dimethylindole-2-carboxylate

C15H21NO2 — CID 90852450

IUPACethane;ethyl 1,3-dimethylindole-2-carboxylate
SMILESCC.CCOC(=O)c1c(C)c2ccccc2n1C
InChIInChI=1S/C13H15NO2.C2H6/c1-4-16-13(15)12-9(2)10-7-5-6-8-11(10)14(12)3;1-2/h5-8H,4H2,1-3H3;1-2H3
InChIKeyNBMDEGCJLYABSL-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.69
Rot. Bonds2

About ethane;ethyl 1,3-dimethylindole-2-carboxylate

ethane;ethyl 1,3-dimethylindole-2-carboxylate (PubChem CID 90852450) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is ethane;ethyl 1,3-dimethylindole-2-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 1,3-dimethylindole-2-carboxylate
PubChem CID90852450
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Nameethane;ethyl 1,3-dimethylindole-2-carboxylate
SMILESCC.CCOC(=O)c1c(C)c2ccccc2n1C
InChIInChI=1S/C13H15NO2.C2H6/c1-4-16-13(15)12-9(2)10-7-5-6-8-11(10)14(12)3;1-2/h5-8H,4H2,1-3H3;1-2H3
InChIKeyNBMDEGCJLYABSL-UHFFFAOYSA-N
XLogP3.69
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-methoxy-1-methylindole-2-carboxylate
CID 12619890
ethyl 1-methyl-3-(2-oxoethyl)indole-2-carboxylate
CID 12868769
ethyl 1-(2,2-diethylbutanoyl)-3-methylindole-2-carboxylate
CID 100973545
ethyl 1-methyl-3-octadecanoylindole-2-carboxylate
CID 15291155
ethyl 1,3-dichloroindole-2-carboxylate
CID 67415286
1,3-dimethyl-N-propan-2-ylindole-2-carboxamide
CID 113204328
ethyl 1-(3-carbamothioylphenyl)-3-methylindole-2-carboxylate
CID 172740118
N-(4-ethylphenyl)-1,3-dimethylindole-2-carboxamide
CID 113204429
ethyl 1-(2-bromoethyl)-3-methoxyindole-2-carboxylate
CID 10806019
sodium 3-ethoxycarbonyl-1-methyl-2-oxoquinolin-4-olate
CID 134113066
ethyl 3-(4-butylsulfanylphenyl)-1-methylindole-2-carboxylate
CID 142136275
ethyl 1-bromo-3-chloroindole-2-carboxylate
CID 90912569

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 1,3-dimethylindole-2-carboxylate?
The IUPAC name of ethane;ethyl 1,3-dimethylindole-2-carboxylate (CID 90852450) is ethane;ethyl 1,3-dimethylindole-2-carboxylate.
What is the SMILES notation for ethane;ethyl 1,3-dimethylindole-2-carboxylate?
The canonical SMILES for ethane;ethyl 1,3-dimethylindole-2-carboxylate is CC.CCOC(=O)c1c(C)c2ccccc2n1C.
What is the InChIKey of ethane;ethyl 1,3-dimethylindole-2-carboxylate?
The InChIKey is NBMDEGCJLYABSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2.C2H6/c1-4-16-13(15)12-9(2)10-7-5-6-8-11(10)14(12)3;1-2/h5-8H,4H2,1-3H3;1-2H3.
What are the key properties of ethane;ethyl 1,3-dimethylindole-2-carboxylate?
ethane;ethyl 1,3-dimethylindole-2-carboxylate has a molecular weight of 247.34 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 1,3-dimethylindole-2-carboxylate is sourced from PubChem (CID 90852450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).