oxan-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate

C20H26N2O6 — CID 166467776

IUPACoxan-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate
SMILESCN(C)CCc1cn(C(=O)OCOC(=O)OC2CCOCC2)c2ccccc12
InChIInChI=1S/C20H26N2O6/c1-21(2)10-7-15-13-22(18-6-4-3-5-17(15)18)19(23)26-14-27-20(24)28-16-8-11-25-12-9-16/h3-6,13,16H,7-12,14H2,1-2H3
InChIKeyTWABHZOQEXXNCS-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.02
Rot. Bonds6

About oxan-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate

oxan-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate (PubChem CID 166467776) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is oxan-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate.

Molecular Properties

Compound Nameoxan-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate
PubChem CID166467776
Molecular FormulaC20H26N2O6
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Nameoxan-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate
SMILESCN(C)CCc1cn(C(=O)OCOC(=O)OC2CCOCC2)c2ccccc12
InChIInChI=1S/C20H26N2O6/c1-21(2)10-7-15-13-22(18-6-4-3-5-17(15)18)19(23)26-14-27-20(24)28-16-8-11-25-12-9-16/h3-6,13,16H,7-12,14H2,1-2H3
InChIKeyTWABHZOQEXXNCS-UHFFFAOYSA-N
XLogP3.02
TPSA79.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze oxan-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate 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 oxan-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate?
The IUPAC name of oxan-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate (CID 166467776) is oxan-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate.
What is the SMILES notation for oxan-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate?
The canonical SMILES for oxan-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate is CN(C)CCc1cn(C(=O)OCOC(=O)OC2CCOCC2)c2ccccc12.
What is the InChIKey of oxan-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate?
The InChIKey is TWABHZOQEXXNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O6/c1-21(2)10-7-15-13-22(18-6-4-3-5-17(15)18)19(23)26-14-27-20(24)28-16-8-11-25-12-9-16/h3-6,13,16H,7-12,14H2,1-2H3.
What are the key properties of oxan-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate?
oxan-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate has a molecular weight of 390.44 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate is sourced from PubChem (CID 166467776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).