ethyl (4aS,13bR)-5,6-dioxo-1,2,3,4,8,9-hexahydroindolo[7a,1-a]isoquinoline-4a-carboxylate

C19H21NO4 — CID 12712729

IUPACethyl (4aS,13bR)-5,6-dioxo-1,2,3,4,8,9-hexahydroindolo[7a,1-a]isoquinoline-4a-carboxylate
SMILESCCOC(=O)[C@@]12CCCC[C@@]13c1ccccc1CCN3C(=O)C2=O
InChIInChI=1S/C19H21NO4/c1-2-24-17(23)18-10-5-6-11-19(18)14-8-4-3-7-13(14)9-12-20(19)16(22)15(18)21/h3-4,7-8H,2,5-6,9-12H2,1H3/t18-,19+/m0/s1
InChIKeyYHHKQGJSENJGJP-RBUKOAKNSA-N
MW327.38 g/mol
LogP1.97
Rot. Bonds2

About ethyl (4aS,13bR)-5,6-dioxo-1,2,3,4,8,9-hexahydroindolo[7a,1-a]isoquinoline-4a-carboxylate

ethyl (4aS,13bR)-5,6-dioxo-1,2,3,4,8,9-hexahydroindolo[7a,1-a]isoquinoline-4a-carboxylate (PubChem CID 12712729) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is ethyl (4aS,13bR)-5,6-dioxo-1,2,3,4,8,9-hexahydroindolo[7a,1-a]isoquinoline-4a-carboxylate.

Molecular Properties

Compound Nameethyl (4aS,13bR)-5,6-dioxo-1,2,3,4,8,9-hexahydroindolo[7a,1-a]isoquinoline-4a-carboxylate
PubChem CID12712729
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Nameethyl (4aS,13bR)-5,6-dioxo-1,2,3,4,8,9-hexahydroindolo[7a,1-a]isoquinoline-4a-carboxylate
SMILESCCOC(=O)[C@@]12CCCC[C@@]13c1ccccc1CCN3C(=O)C2=O
InChIInChI=1S/C19H21NO4/c1-2-24-17(23)18-10-5-6-11-19(18)14-8-4-3-7-13(14)9-12-20(19)16(22)15(18)21/h3-4,7-8H,2,5-6,9-12H2,1H3/t18-,19+/m0/s1
InChIKeyYHHKQGJSENJGJP-RBUKOAKNSA-N
XLogP1.97
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (4aS,13bR)-5,6-dioxo-1,2,3,4,8,9-hexahydroindolo[7a,1-a]isoquinoline-4a-carboxylate?
The IUPAC name of ethyl (4aS,13bR)-5,6-dioxo-1,2,3,4,8,9-hexahydroindolo[7a,1-a]isoquinoline-4a-carboxylate (CID 12712729) is ethyl (4aS,13bR)-5,6-dioxo-1,2,3,4,8,9-hexahydroindolo[7a,1-a]isoquinoline-4a-carboxylate.
What is the SMILES notation for ethyl (4aS,13bR)-5,6-dioxo-1,2,3,4,8,9-hexahydroindolo[7a,1-a]isoquinoline-4a-carboxylate?
The canonical SMILES for ethyl (4aS,13bR)-5,6-dioxo-1,2,3,4,8,9-hexahydroindolo[7a,1-a]isoquinoline-4a-carboxylate is CCOC(=O)[C@@]12CCCC[C@@]13c1ccccc1CCN3C(=O)C2=O.
What is the InChIKey of ethyl (4aS,13bR)-5,6-dioxo-1,2,3,4,8,9-hexahydroindolo[7a,1-a]isoquinoline-4a-carboxylate?
The InChIKey is YHHKQGJSENJGJP-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H21NO4/c1-2-24-17(23)18-10-5-6-11-19(18)14-8-4-3-7-13(14)9-12-20(19)16(22)15(18)21/h3-4,7-8H,2,5-6,9-12H2,1H3/t18-,19+/m0/s1.
What are the key properties of ethyl (4aS,13bR)-5,6-dioxo-1,2,3,4,8,9-hexahydroindolo[7a,1-a]isoquinoline-4a-carboxylate?
ethyl (4aS,13bR)-5,6-dioxo-1,2,3,4,8,9-hexahydroindolo[7a,1-a]isoquinoline-4a-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aS,13bR)-5,6-dioxo-1,2,3,4,8,9-hexahydroindolo[7a,1-a]isoquinoline-4a-carboxylate is sourced from PubChem (CID 12712729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).