(4aS,13bS)-12-methoxy-2,3,4,4a,5,6,8,9-octahydro-1H-indolo[7a,1-a]isoquinolin-11-ol

C17H23NO2 — CID 72793458

IUPAC(4aS,13bS)-12-methoxy-2,3,4,4a,5,6,8,9-octahydro-1H-indolo[7a,1-a]isoquinolin-11-ol
SMILESCOc1cc2c(cc1O)CCN1CC[C@@H]3CCCC[C@@]231
InChIInChI=1S/C17H23NO2/c1-20-16-11-14-12(10-15(16)19)5-8-18-9-6-13-4-2-3-7-17(13,14)18/h10-11,13,19H,2-9H2,1H3/t13-,17-/m0/s1
InChIKeyIICRALMYLRTBJM-GUYCJALGSA-N
MW273.38 g/mol
LogP3.05
Rot. Bonds1

About (4aS,13bS)-12-methoxy-2,3,4,4a,5,6,8,9-octahydro-1H-indolo[7a,1-a]isoquinolin-11-ol

(4aS,13bS)-12-methoxy-2,3,4,4a,5,6,8,9-octahydro-1H-indolo[7a,1-a]isoquinolin-11-ol (PubChem CID 72793458) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is (4aS,13bS)-12-methoxy-2,3,4,4a,5,6,8,9-octahydro-1H-indolo[7a,1-a]isoquinolin-11-ol.

Molecular Properties

Compound Name(4aS,13bS)-12-methoxy-2,3,4,4a,5,6,8,9-octahydro-1H-indolo[7a,1-a]isoquinolin-11-ol
PubChem CID72793458
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name(4aS,13bS)-12-methoxy-2,3,4,4a,5,6,8,9-octahydro-1H-indolo[7a,1-a]isoquinolin-11-ol
SMILESCOc1cc2c(cc1O)CCN1CC[C@@H]3CCCC[C@@]231
InChIInChI=1S/C17H23NO2/c1-20-16-11-14-12(10-15(16)19)5-8-18-9-6-13-4-2-3-7-17(13,14)18/h10-11,13,19H,2-9H2,1H3/t13-,17-/m0/s1
InChIKeyIICRALMYLRTBJM-GUYCJALGSA-N
XLogP3.05
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,13bS)-12-methoxy-2,3,4,4a,5,6,8,9-octahydro-1H-indolo[7a,1-a]isoquinolin-11-ol?
The IUPAC name of (4aS,13bS)-12-methoxy-2,3,4,4a,5,6,8,9-octahydro-1H-indolo[7a,1-a]isoquinolin-11-ol (CID 72793458) is (4aS,13bS)-12-methoxy-2,3,4,4a,5,6,8,9-octahydro-1H-indolo[7a,1-a]isoquinolin-11-ol.
What is the SMILES notation for (4aS,13bS)-12-methoxy-2,3,4,4a,5,6,8,9-octahydro-1H-indolo[7a,1-a]isoquinolin-11-ol?
The canonical SMILES for (4aS,13bS)-12-methoxy-2,3,4,4a,5,6,8,9-octahydro-1H-indolo[7a,1-a]isoquinolin-11-ol is COc1cc2c(cc1O)CCN1CC[C@@H]3CCCC[C@@]231.
What is the InChIKey of (4aS,13bS)-12-methoxy-2,3,4,4a,5,6,8,9-octahydro-1H-indolo[7a,1-a]isoquinolin-11-ol?
The InChIKey is IICRALMYLRTBJM-GUYCJALGSA-N. The full InChI is InChI=1S/C17H23NO2/c1-20-16-11-14-12(10-15(16)19)5-8-18-9-6-13-4-2-3-7-17(13,14)18/h10-11,13,19H,2-9H2,1H3/t13-,17-/m0/s1.
What are the key properties of (4aS,13bS)-12-methoxy-2,3,4,4a,5,6,8,9-octahydro-1H-indolo[7a,1-a]isoquinolin-11-ol?
(4aS,13bS)-12-methoxy-2,3,4,4a,5,6,8,9-octahydro-1H-indolo[7a,1-a]isoquinolin-11-ol has a molecular weight of 273.38 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,13bS)-12-methoxy-2,3,4,4a,5,6,8,9-octahydro-1H-indolo[7a,1-a]isoquinolin-11-ol is sourced from PubChem (CID 72793458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).