diethyl 2-(3-bromo-1-methylindol-2-yl)propanedioate

C16H18BrNO4 — CID 135030998

IUPACdiethyl 2-(3-bromo-1-methylindol-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1c(Br)c2ccccc2n1C
InChIInChI=1S/C16H18BrNO4/c1-4-21-15(19)12(16(20)22-5-2)14-13(17)10-8-6-7-9-11(10)18(14)3/h6-9,12H,4-5H2,1-3H3
InChIKeyMTCCIWAXXGRWCT-UHFFFAOYSA-N
MW368.23 g/mol
LogP3.15
Rot. Bonds5

About diethyl 2-(3-bromo-1-methylindol-2-yl)propanedioate

diethyl 2-(3-bromo-1-methylindol-2-yl)propanedioate (PubChem CID 135030998) has the molecular formula C16H18BrNO4 and a molecular weight of 368.23 g/mol. Its IUPAC name is diethyl 2-(3-bromo-1-methylindol-2-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-bromo-1-methylindol-2-yl)propanedioate
PubChem CID135030998
Molecular FormulaC16H18BrNO4
Molecular Weight368.23 g/mol
Exact Mass367.04
IUPAC Namediethyl 2-(3-bromo-1-methylindol-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1c(Br)c2ccccc2n1C
InChIInChI=1S/C16H18BrNO4/c1-4-21-15(19)12(16(20)22-5-2)14-13(17)10-8-6-7-9-11(10)18(14)3/h6-9,12H,4-5H2,1-3H3
InChIKeyMTCCIWAXXGRWCT-UHFFFAOYSA-N
XLogP3.15
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 53.15
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-[2-(1,3-dimethylindol-2-yl)propyl]propanedioate
CID 100981876
ethyl 3-(1-methylindol-3-yl)-3-oxo-2-phenylpropanoate
CID 132558109
ethane;ethyl 1,3-dimethylindole-2-carboxylate
CID 90852450
ethyl 2-amino-3-(2-chloro-1-methylindol-3-yl)propanoate
CID 170884911
ethyl 2-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)propanoate
CID 54696143
3-bromo-1-methylindole-2-carboxylic acid
CID 15290332
ethyl 3-methoxy-1-methylindole-2-carboxylate
CID 12619890
dimethyl 2-[3-[3-methoxy-1-(4-methylphenyl)-3-oxopropyl]-1-methylindol-2-yl]propanedioate
CID 135059534
ethyl 1-benzoyl-3-bromoindole-2-carboxylate
CID 68975642
ethyl 3-bromoindole-1-carboxylate
CID 67446481
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
triethyl (2R)-2-(1-methylindol-3-yl)ethane-1,1,2-tricarboxylate
CID 11696471

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-bromo-1-methylindol-2-yl)propanedioate?
The IUPAC name of diethyl 2-(3-bromo-1-methylindol-2-yl)propanedioate (CID 135030998) is diethyl 2-(3-bromo-1-methylindol-2-yl)propanedioate.
What is the SMILES notation for diethyl 2-(3-bromo-1-methylindol-2-yl)propanedioate?
The canonical SMILES for diethyl 2-(3-bromo-1-methylindol-2-yl)propanedioate is CCOC(=O)C(C(=O)OCC)c1c(Br)c2ccccc2n1C.
What is the InChIKey of diethyl 2-(3-bromo-1-methylindol-2-yl)propanedioate?
The InChIKey is MTCCIWAXXGRWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO4/c1-4-21-15(19)12(16(20)22-5-2)14-13(17)10-8-6-7-9-11(10)18(14)3/h6-9,12H,4-5H2,1-3H3.
What are the key properties of diethyl 2-(3-bromo-1-methylindol-2-yl)propanedioate?
diethyl 2-(3-bromo-1-methylindol-2-yl)propanedioate has a molecular weight of 368.23 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-bromo-1-methylindol-2-yl)propanedioate is sourced from PubChem (CID 135030998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).