(4aS,9bR)-5-methyl-8-(pyridin-2-ylmethoxy)-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole

C19H20F3N3O — CID 58700362

IUPAC(4aS,9bR)-5-methyl-8-(pyridin-2-ylmethoxy)-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
SMILESCN1c2c(cc(OCc3ccccn3)cc2C(F)(F)F)[C@@H]2CNCC[C@@H]21
InChIInChI=1S/C19H20F3N3O/c1-25-17-5-7-23-10-15(17)14-8-13(9-16(18(14)25)19(20,21)22)26-11-12-4-2-3-6-24-12/h2-4,6,8-9,15,17,23H,5,7,10-11H2,1H3/t15-,17-/m0/s1
InChIKeyUOAGAYQQXYPMNJ-RDJZCZTQSA-N
MW363.38 g/mol
LogP3.57
Rot. Bonds3

About (4aS,9bR)-5-methyl-8-(pyridin-2-ylmethoxy)-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole

(4aS,9bR)-5-methyl-8-(pyridin-2-ylmethoxy)-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole (PubChem CID 58700362) has the molecular formula C19H20F3N3O and a molecular weight of 363.38 g/mol. Its IUPAC name is (4aS,9bR)-5-methyl-8-(pyridin-2-ylmethoxy)-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name(4aS,9bR)-5-methyl-8-(pyridin-2-ylmethoxy)-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
PubChem CID58700362
Molecular FormulaC19H20F3N3O
Molecular Weight363.38 g/mol
Exact Mass363.16
IUPAC Name(4aS,9bR)-5-methyl-8-(pyridin-2-ylmethoxy)-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
SMILESCN1c2c(cc(OCc3ccccn3)cc2C(F)(F)F)[C@@H]2CNCC[C@@H]21
InChIInChI=1S/C19H20F3N3O/c1-25-17-5-7-23-10-15(17)14-8-13(9-16(18(14)25)19(20,21)22)26-11-12-4-2-3-6-24-12/h2-4,6,8-9,15,17,23H,5,7,10-11H2,1H3/t15-,17-/m0/s1
InChIKeyUOAGAYQQXYPMNJ-RDJZCZTQSA-N
XLogP3.57
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,9bR)-5-methyl-8-(pyridin-2-ylmethoxy)-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole?
The IUPAC name of (4aS,9bR)-5-methyl-8-(pyridin-2-ylmethoxy)-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole (CID 58700362) is (4aS,9bR)-5-methyl-8-(pyridin-2-ylmethoxy)-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole.
What is the SMILES notation for (4aS,9bR)-5-methyl-8-(pyridin-2-ylmethoxy)-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole?
The canonical SMILES for (4aS,9bR)-5-methyl-8-(pyridin-2-ylmethoxy)-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole is CN1c2c(cc(OCc3ccccn3)cc2C(F)(F)F)[C@@H]2CNCC[C@@H]21.
What is the InChIKey of (4aS,9bR)-5-methyl-8-(pyridin-2-ylmethoxy)-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole?
The InChIKey is UOAGAYQQXYPMNJ-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H20F3N3O/c1-25-17-5-7-23-10-15(17)14-8-13(9-16(18(14)25)19(20,21)22)26-11-12-4-2-3-6-24-12/h2-4,6,8-9,15,17,23H,5,7,10-11H2,1H3/t15-,17-/m0/s1.
What are the key properties of (4aS,9bR)-5-methyl-8-(pyridin-2-ylmethoxy)-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole?
(4aS,9bR)-5-methyl-8-(pyridin-2-ylmethoxy)-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole has a molecular weight of 363.38 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9bR)-5-methyl-8-(pyridin-2-ylmethoxy)-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole is sourced from PubChem (CID 58700362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).