diethyl 1-acetyloxy-3,4-dihydropyrido[1,2-a]indole-2,3-dicarboxylate

C20H21NO6 — CID 57266657

IUPACdiethyl 1-acetyloxy-3,4-dihydropyrido[1,2-a]indole-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(OC(C)=O)c2cc3ccccn3c2CC1C(=O)OCC
InChIInChI=1S/C20H21NO6/c1-4-25-19(23)15-11-16-14(10-13-8-6-7-9-21(13)16)18(27-12(3)22)17(15)20(24)26-5-2/h6-10,15H,4-5,11H2,1-3H3
InChIKeyOLIUUCZFYJEASK-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.51
Rot. Bonds5

About diethyl 1-acetyloxy-3,4-dihydropyrido[1,2-a]indole-2,3-dicarboxylate

diethyl 1-acetyloxy-3,4-dihydropyrido[1,2-a]indole-2,3-dicarboxylate (PubChem CID 57266657) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is diethyl 1-acetyloxy-3,4-dihydropyrido[1,2-a]indole-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-acetyloxy-3,4-dihydropyrido[1,2-a]indole-2,3-dicarboxylate
PubChem CID57266657
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Namediethyl 1-acetyloxy-3,4-dihydropyrido[1,2-a]indole-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(OC(C)=O)c2cc3ccccn3c2CC1C(=O)OCC
InChIInChI=1S/C20H21NO6/c1-4-25-19(23)15-11-16-14(10-13-8-6-7-9-21(13)16)18(27-12(3)22)17(15)20(24)26-5-2/h6-10,15H,4-5,11H2,1-3H3
InChIKeyOLIUUCZFYJEASK-UHFFFAOYSA-N
XLogP2.51
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethyl 3,4-dihydropyrido[1,2-a]indole-2-carboxylate
CID 57271487
ethyl 2-acetylindolizine-3-carboxylate
CID 91665485
[(2S)-1,2,3,4-tetrahydropyrido[1,2-a]indol-2-yl]methyl acetate
CID 70345277
ethyl 4-oxoquinolizine-3-carboxylate
CID 4615166
ethyl 1-amino-3-methyl-3,4-dihydronaphthalene-2-carboxylate
CID 10911403
diethyl (6R,8S)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulene-6,8-dicarboxylate
CID 92522808
tert-butyl 9-[(2-ethoxycarbonylindolizin-3-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 118573030
ethyl 6,9-dioxo-7,8-dihydro-5H-benzo[7]annulene-7-carboxylate
CID 102511368
ethyl 2,4-dioxo-4-(2-phenylindolizin-3-yl)butanoate
CID 13156241
ethyl 1-oxo-2,3-dihydropyrrolo[1,2-a]indole-2-carboxylate
CID 67807991
ethyl 3-acetyl-4-oxoquinolizine-1-carboxylate
CID 621106
ethyl 3-[3-(dimethylamino)prop-2-enoyl]indolizine-2-carboxylate
CID 118581158

Frequently Asked Questions

What is the IUPAC name of diethyl 1-acetyloxy-3,4-dihydropyrido[1,2-a]indole-2,3-dicarboxylate?
The IUPAC name of diethyl 1-acetyloxy-3,4-dihydropyrido[1,2-a]indole-2,3-dicarboxylate (CID 57266657) is diethyl 1-acetyloxy-3,4-dihydropyrido[1,2-a]indole-2,3-dicarboxylate.
What is the SMILES notation for diethyl 1-acetyloxy-3,4-dihydropyrido[1,2-a]indole-2,3-dicarboxylate?
The canonical SMILES for diethyl 1-acetyloxy-3,4-dihydropyrido[1,2-a]indole-2,3-dicarboxylate is CCOC(=O)C1=C(OC(C)=O)c2cc3ccccn3c2CC1C(=O)OCC.
What is the InChIKey of diethyl 1-acetyloxy-3,4-dihydropyrido[1,2-a]indole-2,3-dicarboxylate?
The InChIKey is OLIUUCZFYJEASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6/c1-4-25-19(23)15-11-16-14(10-13-8-6-7-9-21(13)16)18(27-12(3)22)17(15)20(24)26-5-2/h6-10,15H,4-5,11H2,1-3H3.
What are the key properties of diethyl 1-acetyloxy-3,4-dihydropyrido[1,2-a]indole-2,3-dicarboxylate?
diethyl 1-acetyloxy-3,4-dihydropyrido[1,2-a]indole-2,3-dicarboxylate has a molecular weight of 371.39 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-acetyloxy-3,4-dihydropyrido[1,2-a]indole-2,3-dicarboxylate is sourced from PubChem (CID 57266657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).