dimethyl 2-[[2-(3-methylindol-1-yl)phenyl]methyl]propanedioate

C21H21NO4 — CID 102044383

IUPACdimethyl 2-[[2-(3-methylindol-1-yl)phenyl]methyl]propanedioate
SMILESCOC(=O)C(Cc1ccccc1-n1cc(C)c2ccccc21)C(=O)OC
InChIInChI=1S/C21H21NO4/c1-14-13-22(19-11-7-5-9-16(14)19)18-10-6-4-8-15(18)12-17(20(23)25-2)21(24)26-3/h4-11,13,17H,12H2,1-3H3
InChIKeyHONICHFOTZPVBU-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.44
Rot. Bonds5

About dimethyl 2-[[2-(3-methylindol-1-yl)phenyl]methyl]propanedioate

dimethyl 2-[[2-(3-methylindol-1-yl)phenyl]methyl]propanedioate (PubChem CID 102044383) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is dimethyl 2-[[2-(3-methylindol-1-yl)phenyl]methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[2-(3-methylindol-1-yl)phenyl]methyl]propanedioate
PubChem CID102044383
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Namedimethyl 2-[[2-(3-methylindol-1-yl)phenyl]methyl]propanedioate
SMILESCOC(=O)C(Cc1ccccc1-n1cc(C)c2ccccc21)C(=O)OC
InChIInChI=1S/C21H21NO4/c1-14-13-22(19-11-7-5-9-16(14)19)18-10-6-4-8-15(18)12-17(20(23)25-2)21(24)26-3/h4-11,13,17H,12H2,1-3H3
InChIKeyHONICHFOTZPVBU-UHFFFAOYSA-N
XLogP3.44
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.44
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-(3-methylindol-1-yl)phenyl]methyl]propanedioate?
The IUPAC name of dimethyl 2-[[2-(3-methylindol-1-yl)phenyl]methyl]propanedioate (CID 102044383) is dimethyl 2-[[2-(3-methylindol-1-yl)phenyl]methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[[2-(3-methylindol-1-yl)phenyl]methyl]propanedioate?
The canonical SMILES for dimethyl 2-[[2-(3-methylindol-1-yl)phenyl]methyl]propanedioate is COC(=O)C(Cc1ccccc1-n1cc(C)c2ccccc21)C(=O)OC.
What is the InChIKey of dimethyl 2-[[2-(3-methylindol-1-yl)phenyl]methyl]propanedioate?
The InChIKey is HONICHFOTZPVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-14-13-22(19-11-7-5-9-16(14)19)18-10-6-4-8-15(18)12-17(20(23)25-2)21(24)26-3/h4-11,13,17H,12H2,1-3H3.
What are the key properties of dimethyl 2-[[2-(3-methylindol-1-yl)phenyl]methyl]propanedioate?
dimethyl 2-[[2-(3-methylindol-1-yl)phenyl]methyl]propanedioate has a molecular weight of 351.40 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-(3-methylindol-1-yl)phenyl]methyl]propanedioate is sourced from PubChem (CID 102044383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).