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

C17H21NO5 — CID 54012079

IUPACdimethyl 1-ethyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate
SMILESCCN1c2ccc(CC(C)=O)cc2CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H21NO5/c1-5-18-14-7-6-12(8-11(2)19)9-13(14)10-17(18,15(20)22-3)16(21)23-4/h6-7,9H,5,8,10H2,1-4H3
InChIKeyKTBGCOWKNOXXIC-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.29
Rot. Bonds5

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

dimethyl 1-ethyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate (PubChem CID 54012079) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is dimethyl 1-ethyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-ethyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate
PubChem CID54012079
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Namedimethyl 1-ethyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate
SMILESCCN1c2ccc(CC(C)=O)cc2CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H21NO5/c1-5-18-14-7-6-12(8-11(2)19)9-13(14)10-17(18,15(20)22-3)16(21)23-4/h6-7,9H,5,8,10H2,1-4H3
InChIKeyKTBGCOWKNOXXIC-UHFFFAOYSA-N
XLogP1.29
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.29
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 1-ethyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate?
The IUPAC name of dimethyl 1-ethyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate (CID 54012079) is dimethyl 1-ethyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 1-ethyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate?
The canonical SMILES for dimethyl 1-ethyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate is CCN1c2ccc(CC(C)=O)cc2CC1(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 1-ethyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate?
The InChIKey is KTBGCOWKNOXXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-5-18-14-7-6-12(8-11(2)19)9-13(14)10-17(18,15(20)22-3)16(21)23-4/h6-7,9H,5,8,10H2,1-4H3.
What are the key properties of dimethyl 1-ethyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate?
dimethyl 1-ethyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate has a molecular weight of 319.36 g/mol, XLogP of 1.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-ethyl-5-(2-oxopropyl)-3H-indole-2,2-dicarboxylate is sourced from PubChem (CID 54012079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).