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

C17H19NO6 — CID 54022495

IUPACdimethyl 1-acetyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2cc(CC(C)=O)ccc2N1C(C)=O
InChIInChI=1S/C17H19NO6/c1-10(19)7-12-5-6-14-13(8-12)9-17(15(21)23-3,16(22)24-4)18(14)11(2)20/h5-6,8H,7,9H2,1-4H3
InChIKeyKZXDXYTYHQIKNS-UHFFFAOYSA-N
MW333.34 g/mol
LogP0.81
Rot. Bonds4

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

dimethyl 1-acetyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate (PubChem CID 54022495) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is dimethyl 1-acetyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-acetyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate
PubChem CID54022495
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Namedimethyl 1-acetyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2cc(CC(C)=O)ccc2N1C(C)=O
InChIInChI=1S/C17H19NO6/c1-10(19)7-12-5-6-14-13(8-12)9-17(15(21)23-3,16(22)24-4)18(14)11(2)20/h5-6,8H,7,9H2,1-4H3
InChIKeyKZXDXYTYHQIKNS-UHFFFAOYSA-N
XLogP0.81
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl 1-acetyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-acetyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate?
The IUPAC name of dimethyl 1-acetyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate (CID 54022495) is dimethyl 1-acetyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 1-acetyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate?
The canonical SMILES for dimethyl 1-acetyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)Cc2cc(CC(C)=O)ccc2N1C(C)=O.
What is the InChIKey of dimethyl 1-acetyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate?
The InChIKey is KZXDXYTYHQIKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6/c1-10(19)7-12-5-6-14-13(8-12)9-17(15(21)23-3,16(22)24-4)18(14)11(2)20/h5-6,8H,7,9H2,1-4H3.
What are the key properties of dimethyl 1-acetyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate?
dimethyl 1-acetyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate has a molecular weight of 333.34 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-acetyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate is sourced from PubChem (CID 54022495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).