dimethyl 2-(1H-indol-3-ylmethyl)propanedioate

C14H15NO4 — CID 582583

IUPACdimethyl 2-(1H-indol-3-ylmethyl)propanedioate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)C(=O)OC
InChIInChI=1S/C14H15NO4/c1-18-13(16)11(14(17)19-2)7-9-8-15-12-6-4-3-5-10(9)12/h3-6,8,11,15H,7H2,1-2H3
InChIKeyAEBUWBRHPCEFMX-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.67
Rot. Bonds4

About dimethyl 2-(1H-indol-3-ylmethyl)propanedioate

dimethyl 2-(1H-indol-3-ylmethyl)propanedioate (PubChem CID 582583) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is dimethyl 2-(1H-indol-3-ylmethyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(1H-indol-3-ylmethyl)propanedioate
PubChem CID582583
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Namedimethyl 2-(1H-indol-3-ylmethyl)propanedioate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)C(=O)OC
InChIInChI=1S/C14H15NO4/c1-18-13(16)11(14(17)19-2)7-9-8-15-12-6-4-3-5-10(9)12/h3-6,8,11,15H,7H2,1-2H3
InChIKeyAEBUWBRHPCEFMX-UHFFFAOYSA-N
XLogP1.67
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(1H-indol-3-ylmethyl)propanedioate?
The IUPAC name of dimethyl 2-(1H-indol-3-ylmethyl)propanedioate (CID 582583) is dimethyl 2-(1H-indol-3-ylmethyl)propanedioate.
What is the SMILES notation for dimethyl 2-(1H-indol-3-ylmethyl)propanedioate?
The canonical SMILES for dimethyl 2-(1H-indol-3-ylmethyl)propanedioate is COC(=O)C(Cc1c[nH]c2ccccc12)C(=O)OC.
What is the InChIKey of dimethyl 2-(1H-indol-3-ylmethyl)propanedioate?
The InChIKey is AEBUWBRHPCEFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-18-13(16)11(14(17)19-2)7-9-8-15-12-6-4-3-5-10(9)12/h3-6,8,11,15H,7H2,1-2H3.
What are the key properties of dimethyl 2-(1H-indol-3-ylmethyl)propanedioate?
dimethyl 2-(1H-indol-3-ylmethyl)propanedioate has a molecular weight of 261.28 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1H-indol-3-ylmethyl)propanedioate is sourced from PubChem (CID 582583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).