diethyl 2-[2-(1,3-dimethylindol-2-yl)propyl]propanedioate

C20H27NO4 — CID 100981876

IUPACdiethyl 2-[2-(1,3-dimethylindol-2-yl)propyl]propanedioate
SMILESCCOC(=O)C(CC(C)c1c(C)c2ccccc2n1C)C(=O)OCC
InChIInChI=1S/C20H27NO4/c1-6-24-19(22)16(20(23)25-7-2)12-13(3)18-14(4)15-10-8-9-11-17(15)21(18)5/h8-11,13,16H,6-7,12H2,1-5H3
InChIKeyVAVQDPTXSJUHTF-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.72
Rot. Bonds7

About diethyl 2-[2-(1,3-dimethylindol-2-yl)propyl]propanedioate

diethyl 2-[2-(1,3-dimethylindol-2-yl)propyl]propanedioate (PubChem CID 100981876) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is diethyl 2-[2-(1,3-dimethylindol-2-yl)propyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(1,3-dimethylindol-2-yl)propyl]propanedioate
PubChem CID100981876
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Namediethyl 2-[2-(1,3-dimethylindol-2-yl)propyl]propanedioate
SMILESCCOC(=O)C(CC(C)c1c(C)c2ccccc2n1C)C(=O)OCC
InChIInChI=1S/C20H27NO4/c1-6-24-19(22)16(20(23)25-7-2)12-13(3)18-14(4)15-10-8-9-11-17(15)21(18)5/h8-11,13,16H,6-7,12H2,1-5H3
InChIKeyVAVQDPTXSJUHTF-UHFFFAOYSA-N
XLogP3.72
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-(3-bromo-1-methylindol-2-yl)propanedioate
CID 135030998
ethane;ethyl 1,3-dimethylindole-2-carboxylate
CID 90852450
ethyl 2-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)propanoate
CID 54696143
1-(1,3-dimethylindol-2-yl)-N-methylethanamine
CID 83859797
2-(1,3-dimethylindol-2-yl)-2-phenylethanamine
CID 84639525
diethyl 3,19-dimethyl-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene-11,11-dicarboxylate
CID 15749683
1,3-dimethyl-N-propan-2-ylindole-2-carboxamide
CID 113204328
ethyl 2-amino-3-(2-chloro-1-methylindol-3-yl)propanoate
CID 170884911
diethyl 2-(2-methyl-3-phenylpropyl)propanedioate
CID 174407288
ethyl 3-methoxy-1-methylindole-2-carboxylate
CID 12619890
2-(1,3-dimethylindol-2-yl)-1,3-dimethylindole
CID 12742686
ethyl (2S,3R)-2-amino-3-[1-tri(propan-2-yl)silylindol-3-yl]butanoate
CID 10024078

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(1,3-dimethylindol-2-yl)propyl]propanedioate?
The IUPAC name of diethyl 2-[2-(1,3-dimethylindol-2-yl)propyl]propanedioate (CID 100981876) is diethyl 2-[2-(1,3-dimethylindol-2-yl)propyl]propanedioate.
What is the SMILES notation for diethyl 2-[2-(1,3-dimethylindol-2-yl)propyl]propanedioate?
The canonical SMILES for diethyl 2-[2-(1,3-dimethylindol-2-yl)propyl]propanedioate is CCOC(=O)C(CC(C)c1c(C)c2ccccc2n1C)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-(1,3-dimethylindol-2-yl)propyl]propanedioate?
The InChIKey is VAVQDPTXSJUHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-6-24-19(22)16(20(23)25-7-2)12-13(3)18-14(4)15-10-8-9-11-17(15)21(18)5/h8-11,13,16H,6-7,12H2,1-5H3.
What are the key properties of diethyl 2-[2-(1,3-dimethylindol-2-yl)propyl]propanedioate?
diethyl 2-[2-(1,3-dimethylindol-2-yl)propyl]propanedioate has a molecular weight of 345.44 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(1,3-dimethylindol-2-yl)propyl]propanedioate is sourced from PubChem (CID 100981876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).