dimethyl 5-(2-oxopropyl)-1-(2-phenylacetyl)-3H-indole-2,2-dicarboxylate

C23H23NO6 — CID 54070897

IUPACdimethyl 5-(2-oxopropyl)-1-(2-phenylacetyl)-3H-indole-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2cc(CC(C)=O)ccc2N1C(=O)Cc1ccccc1
InChIInChI=1S/C23H23NO6/c1-15(25)11-17-9-10-19-18(12-17)14-23(21(27)29-2,22(28)30-3)24(19)20(26)13-16-7-5-4-6-8-16/h4-10,12H,11,13-14H2,1-3H3
InChIKeyMGIVREXTTISVON-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.03
Rot. Bonds6

About dimethyl 5-(2-oxopropyl)-1-(2-phenylacetyl)-3H-indole-2,2-dicarboxylate

dimethyl 5-(2-oxopropyl)-1-(2-phenylacetyl)-3H-indole-2,2-dicarboxylate (PubChem CID 54070897) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is dimethyl 5-(2-oxopropyl)-1-(2-phenylacetyl)-3H-indole-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(2-oxopropyl)-1-(2-phenylacetyl)-3H-indole-2,2-dicarboxylate
PubChem CID54070897
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Namedimethyl 5-(2-oxopropyl)-1-(2-phenylacetyl)-3H-indole-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2cc(CC(C)=O)ccc2N1C(=O)Cc1ccccc1
InChIInChI=1S/C23H23NO6/c1-15(25)11-17-9-10-19-18(12-17)14-23(21(27)29-2,22(28)30-3)24(19)20(26)13-16-7-5-4-6-8-16/h4-10,12H,11,13-14H2,1-3H3
InChIKeyMGIVREXTTISVON-UHFFFAOYSA-N
XLogP2.03
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-(2-oxopropyl)-1-(2-phenylacetyl)-3H-indole-2,2-dicarboxylate?
The IUPAC name of dimethyl 5-(2-oxopropyl)-1-(2-phenylacetyl)-3H-indole-2,2-dicarboxylate (CID 54070897) is dimethyl 5-(2-oxopropyl)-1-(2-phenylacetyl)-3H-indole-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 5-(2-oxopropyl)-1-(2-phenylacetyl)-3H-indole-2,2-dicarboxylate?
The canonical SMILES for dimethyl 5-(2-oxopropyl)-1-(2-phenylacetyl)-3H-indole-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)Cc2cc(CC(C)=O)ccc2N1C(=O)Cc1ccccc1.
What is the InChIKey of dimethyl 5-(2-oxopropyl)-1-(2-phenylacetyl)-3H-indole-2,2-dicarboxylate?
The InChIKey is MGIVREXTTISVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6/c1-15(25)11-17-9-10-19-18(12-17)14-23(21(27)29-2,22(28)30-3)24(19)20(26)13-16-7-5-4-6-8-16/h4-10,12H,11,13-14H2,1-3H3.
What are the key properties of dimethyl 5-(2-oxopropyl)-1-(2-phenylacetyl)-3H-indole-2,2-dicarboxylate?
dimethyl 5-(2-oxopropyl)-1-(2-phenylacetyl)-3H-indole-2,2-dicarboxylate has a molecular weight of 409.44 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(2-oxopropyl)-1-(2-phenylacetyl)-3H-indole-2,2-dicarboxylate is sourced from PubChem (CID 54070897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).