[(2R,13bS)-11,12-dimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-2-yl] acetate

C20H23NO4 — CID 11393681

IUPAC[(2R,13bS)-11,12-dimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-2-yl] acetate
SMILESCOc1cc2c(cc1OC)[C@]13C[C@@H](OC(C)=O)C=CC1=CCN3CC2
InChIInChI=1S/C20H23NO4/c1-13(22)25-16-5-4-15-7-9-21-8-6-14-10-18(23-2)19(24-3)11-17(14)20(15,21)12-16/h4-5,7,10-11,16H,6,8-9,12H2,1-3H3/t16-,20-/m0/s1
InChIKeyMNXJFNPOTQQXMR-JXFKEZNVSA-N
MW341.41 g/mol
LogP2.59
Rot. Bonds3

About [(2R,13bS)-11,12-dimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-2-yl] acetate

[(2R,13bS)-11,12-dimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-2-yl] acetate (PubChem CID 11393681) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is [(2R,13bS)-11,12-dimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-2-yl] acetate.

Molecular Properties

Compound Name[(2R,13bS)-11,12-dimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-2-yl] acetate
PubChem CID11393681
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name[(2R,13bS)-11,12-dimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-2-yl] acetate
SMILESCOc1cc2c(cc1OC)[C@]13C[C@@H](OC(C)=O)C=CC1=CCN3CC2
InChIInChI=1S/C20H23NO4/c1-13(22)25-16-5-4-15-7-9-21-8-6-14-10-18(23-2)19(24-3)11-17(14)20(15,21)12-16/h4-5,7,10-11,16H,6,8-9,12H2,1-3H3/t16-,20-/m0/s1
InChIKeyMNXJFNPOTQQXMR-JXFKEZNVSA-N
XLogP2.59
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R,13bS)-11,12-dimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-2-yl] acetate with MolForge

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Related Compounds

4,5,17-trimethoxy-11-azatetracyclo[9.7.0.01,14.02,7]octadeca-2,4,6,13,15-pentaene
CID 5317075
(2R,9R,13bS)-2,11,12-trimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-9-ol
CID 11336443
(2R,9R,13bR)-2,11,12-trimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-9-ol
CID 162917505
(13bS)-2,11,12-trimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-9-ol
CID 129317090
11,12-dimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinoline-2,9-diol
CID 73064888
(2S,13bS)-2,12-dimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-11-ol
CID 22295116
(10bR)-8,9-dimethoxy-10b-(3-oxobutyl)-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-1-one
CID 54672595
4,17-dimethoxy-11-azatetracyclo[9.7.0.01,14.02,7]octadeca-2,4,6,14-tetraen-5-ol
CID 162914620
[(1S,15R,16S)-4-hydroxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-15-yl] acetate
CID 15765193
(1S)-1-[(1S)-2-carbonochloridoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride
CID 101224182
sodium [(2R,13bR)-2,11-dimethoxy-7-oxido-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-7-ium-12-yl] sulfate
CID 102162589
1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone
CID 135109735

Frequently Asked Questions

What is the IUPAC name of [(2R,13bS)-11,12-dimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-2-yl] acetate?
The IUPAC name of [(2R,13bS)-11,12-dimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-2-yl] acetate (CID 11393681) is [(2R,13bS)-11,12-dimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-2-yl] acetate.
What is the SMILES notation for [(2R,13bS)-11,12-dimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-2-yl] acetate?
The canonical SMILES for [(2R,13bS)-11,12-dimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-2-yl] acetate is COc1cc2c(cc1OC)[C@]13C[C@@H](OC(C)=O)C=CC1=CCN3CC2.
What is the InChIKey of [(2R,13bS)-11,12-dimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-2-yl] acetate?
The InChIKey is MNXJFNPOTQQXMR-JXFKEZNVSA-N. The full InChI is InChI=1S/C20H23NO4/c1-13(22)25-16-5-4-15-7-9-21-8-6-14-10-18(23-2)19(24-3)11-17(14)20(15,21)12-16/h4-5,7,10-11,16H,6,8-9,12H2,1-3H3/t16-,20-/m0/s1.
What are the key properties of [(2R,13bS)-11,12-dimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-2-yl] acetate?
[(2R,13bS)-11,12-dimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-2-yl] acetate has a molecular weight of 341.41 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,13bS)-11,12-dimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-2-yl] acetate is sourced from PubChem (CID 11393681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).