(2S,13bS)-2,12-dimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-11-ol

C18H23NO3 — CID 22295116

IUPAC(2S,13bS)-2,12-dimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-11-ol
SMILESCOc1cc2c(cc1O)CCN1CCC3=CC[C@H](OC)C[C@]321
InChIInChI=1S/C18H23NO3/c1-21-14-4-3-13-6-8-19-7-5-12-9-16(20)17(22-2)10-15(12)18(13,19)11-14/h3,9-10,14,20H,4-8,11H2,1-2H3/t14-,18-/m0/s1
InChIKeyMELHWYMSUKVKFK-KSSFIOAISA-N
MW301.39 g/mol
LogP2.59
Rot. Bonds2

About (2S,13bS)-2,12-dimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-11-ol

(2S,13bS)-2,12-dimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-11-ol (PubChem CID 22295116) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is (2S,13bS)-2,12-dimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-11-ol.

Molecular Properties

Compound Name(2S,13bS)-2,12-dimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-11-ol
PubChem CID22295116
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name(2S,13bS)-2,12-dimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-11-ol
SMILESCOc1cc2c(cc1O)CCN1CCC3=CC[C@H](OC)C[C@]321
InChIInChI=1S/C18H23NO3/c1-21-14-4-3-13-6-8-19-7-5-12-9-16(20)17(22-2)10-15(12)18(13,19)11-14/h3,9-10,14,20H,4-8,11H2,1-2H3/t14-,18-/m0/s1
InChIKeyMELHWYMSUKVKFK-KSSFIOAISA-N
XLogP2.59
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,17-dimethoxy-11-azatetracyclo[9.7.0.01,14.02,7]octadeca-2,4,6,14-tetraen-5-ol
CID 162914620
5,16-dimethoxy-10-azatetracyclo[8.7.0.01,13.03,8]heptadeca-3,5,7,13-tetraen-6-ol
CID 163105271
2,11,12-trimethoxy-2,3,4,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-9-ol
CID 162802318
[(2R,13bS)-11,12-dimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-2-yl] acetate
CID 11393681
4,5,17-trimethoxy-11-azatetracyclo[9.7.0.01,14.02,7]octadeca-2,4,6,13,15-pentaene
CID 5317075
(1S,14S,17R)-4,5,17-trimethoxy-11-azatetracyclo[9.7.0.01,14.02,7]octadeca-2,4,6-triene
CID 162991085
(4aS,13bS)-11-methoxy-12-propan-2-yloxy-2,3,4,4a,5,6,8,9-octahydro-1H-indolo[7a,1-a]isoquinoline
CID 72793457
5,5-ditert-butyl-3-methoxy-7,8-dihydro-6H-naphthalen-2-ol
CID 59818056
ethane;3-methoxy-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-ol
CID 142271097
(1S)-6-hydroxy-7-methoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-6H-cyclopenta[g][1,3]benzodioxole]-8'-one
CID 23257568
(10bS)-10b-ethenyl-8,9-dimethoxy-2,3,5,6-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline
CID 638514
(1S,15S,16R)-4-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraene-5,15-diol
CID 162937885

Frequently Asked Questions

What is the IUPAC name of (2S,13bS)-2,12-dimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-11-ol?
The IUPAC name of (2S,13bS)-2,12-dimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-11-ol (CID 22295116) is (2S,13bS)-2,12-dimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-11-ol.
What is the SMILES notation for (2S,13bS)-2,12-dimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-11-ol?
The canonical SMILES for (2S,13bS)-2,12-dimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-11-ol is COc1cc2c(cc1O)CCN1CCC3=CC[C@H](OC)C[C@]321.
What is the InChIKey of (2S,13bS)-2,12-dimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-11-ol?
The InChIKey is MELHWYMSUKVKFK-KSSFIOAISA-N. The full InChI is InChI=1S/C18H23NO3/c1-21-14-4-3-13-6-8-19-7-5-12-9-16(20)17(22-2)10-15(12)18(13,19)11-14/h3,9-10,14,20H,4-8,11H2,1-2H3/t14-,18-/m0/s1.
What are the key properties of (2S,13bS)-2,12-dimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-11-ol?
(2S,13bS)-2,12-dimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-11-ol has a molecular weight of 301.39 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,13bS)-2,12-dimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-11-ol is sourced from PubChem (CID 22295116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).