methyl 2-ethyl-3,6-dioxo-4,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate

C20H21NO4 — CID 134924468

IUPACmethyl 2-ethyl-3,6-dioxo-4,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate
SMILESCCC1=CC23c4ccccc4CCN2C(=O)CC3(C(=O)OC)CC1=O
InChIInChI=1S/C20H21NO4/c1-3-13-10-20-15-7-5-4-6-14(15)8-9-21(20)17(23)12-19(20,11-16(13)22)18(24)25-2/h4-7,10H,3,8-9,11-12H2,1-2H3
InChIKeyHJULDUIHYJHSRU-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.14
Rot. Bonds2

About methyl 2-ethyl-3,6-dioxo-4,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate

methyl 2-ethyl-3,6-dioxo-4,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate (PubChem CID 134924468) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is methyl 2-ethyl-3,6-dioxo-4,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethyl-3,6-dioxo-4,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate
PubChem CID134924468
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Namemethyl 2-ethyl-3,6-dioxo-4,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate
SMILESCCC1=CC23c4ccccc4CCN2C(=O)CC3(C(=O)OC)CC1=O
InChIInChI=1S/C20H21NO4/c1-3-13-10-20-15-7-5-4-6-14(15)8-9-21(20)17(23)12-19(20,11-16(13)22)18(24)25-2/h4-7,10H,3,8-9,11-12H2,1-2H3
InChIKeyHJULDUIHYJHSRU-UHFFFAOYSA-N
XLogP2.14
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-ethyl-3,6-dioxo-4,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate with MolForge

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Related Compounds

methyl 2-[(1S,11S,12S,16S)-12-methyl-10-oxo-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-trien-11-yl]acetate
CID 11738506
Yhhkqgjsenjgjp-rbukoaknsa-
CID 12712729
ethyl 3-(3,10-dioxo-2,5-dihydro-1H-pyrrolo[1,2-b]isoquinolin-10a-yl)propanoate
CID 13150101
methyl 2-[(10aS)-1,1-dimethyl-3-oxo-2,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinolin-2-yl]acetate
CID 101133328
Cyclohexyl 2-(2,4-dimethyl-1,3-dioxoisoquinolin-4-yl)acetate
CID 170564696
Cyclohexyl 2-(2-ethyl-4-methyl-1,3-dioxoisoquinolin-4-yl)acetate
CID 170564707
Methyl 2-(2-heptadecyl-4-methyl-1,3-dioxoisoquinolin-4-yl)acetate
CID 176114953
Methyl 2-(2-butyl-4-methyl-1,3-dioxoisoquinolin-4-yl)acetate
CID 176114971
Methyl 2-(2-cyclopropyl-4-methyl-1,3-dioxoisoquinolin-4-yl)acetate
CID 176114972
Methyl 2-[4-methyl-1,3-dioxo-2-(1-phenylethyl)isoquinolin-4-yl]acetate
CID 176114977
Methyl 2-(2-ethyl-4-methyl-1,3-dioxoisoquinolin-4-yl)acetate
CID 176115004
Methyl 2-(2-benzyl-4-methyl-1,3-dioxoisoquinolin-4-yl)acetate
CID 176115028

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-3,6-dioxo-4,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate?
The IUPAC name of methyl 2-ethyl-3,6-dioxo-4,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate (CID 134924468) is methyl 2-ethyl-3,6-dioxo-4,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate.
What is the SMILES notation for methyl 2-ethyl-3,6-dioxo-4,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate?
The canonical SMILES for methyl 2-ethyl-3,6-dioxo-4,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate is CCC1=CC23c4ccccc4CCN2C(=O)CC3(C(=O)OC)CC1=O.
What is the InChIKey of methyl 2-ethyl-3,6-dioxo-4,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate?
The InChIKey is HJULDUIHYJHSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-3-13-10-20-15-7-5-4-6-14(15)8-9-21(20)17(23)12-19(20,11-16(13)22)18(24)25-2/h4-7,10H,3,8-9,11-12H2,1-2H3.
What are the key properties of methyl 2-ethyl-3,6-dioxo-4,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate?
methyl 2-ethyl-3,6-dioxo-4,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate has a molecular weight of 339.39 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-3,6-dioxo-4,5,8,9-tetrahydroindolo[7a,1-a]isoquinoline-4a-carboxylate is sourced from PubChem (CID 134924468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).