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

C20H21F3N2O2 — CID 69325344

IUPAC(4aS)-8-(2-methoxyphenoxy)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
SMILESCOc1ccccc1Oc1cc2c(c(C(F)(F)F)c1)N(C)[C@H]1CCNCC21
InChIInChI=1S/C20H21F3N2O2/c1-25-16-7-8-24-11-14(16)13-9-12(10-15(19(13)25)20(21,22)23)27-18-6-4-3-5-17(18)26-2/h3-6,9-10,14,16,24H,7-8,11H2,1-2H3/t14?,16-/m0/s1
InChIKeyJCEKHONCGNGWFP-WMCAAGNKSA-N
MW378.39 g/mol
LogP4.40
Rot. Bonds3

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

(4aS)-8-(2-methoxyphenoxy)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole (PubChem CID 69325344) has the molecular formula C20H21F3N2O2 and a molecular weight of 378.39 g/mol. Its IUPAC name is (4aS)-8-(2-methoxyphenoxy)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name(4aS)-8-(2-methoxyphenoxy)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
PubChem CID69325344
Molecular FormulaC20H21F3N2O2
Molecular Weight378.39 g/mol
Exact Mass378.16
IUPAC Name(4aS)-8-(2-methoxyphenoxy)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
SMILESCOc1ccccc1Oc1cc2c(c(C(F)(F)F)c1)N(C)[C@H]1CCNCC21
InChIInChI=1S/C20H21F3N2O2/c1-25-16-7-8-24-11-14(16)13-9-12(10-15(19(13)25)20(21,22)23)27-18-6-4-3-5-17(18)26-2/h3-6,9-10,14,16,24H,7-8,11H2,1-2H3/t14?,16-/m0/s1
InChIKeyJCEKHONCGNGWFP-WMCAAGNKSA-N
XLogP4.40
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aS)-8-(2-methoxyphenoxy)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole?
The IUPAC name of (4aS)-8-(2-methoxyphenoxy)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole (CID 69325344) is (4aS)-8-(2-methoxyphenoxy)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole.
What is the SMILES notation for (4aS)-8-(2-methoxyphenoxy)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole?
The canonical SMILES for (4aS)-8-(2-methoxyphenoxy)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole is COc1ccccc1Oc1cc2c(c(C(F)(F)F)c1)N(C)[C@H]1CCNCC21.
What is the InChIKey of (4aS)-8-(2-methoxyphenoxy)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole?
The InChIKey is JCEKHONCGNGWFP-WMCAAGNKSA-N. The full InChI is InChI=1S/C20H21F3N2O2/c1-25-16-7-8-24-11-14(16)13-9-12(10-15(19(13)25)20(21,22)23)27-18-6-4-3-5-17(18)26-2/h3-6,9-10,14,16,24H,7-8,11H2,1-2H3/t14?,16-/m0/s1.
What are the key properties of (4aS)-8-(2-methoxyphenoxy)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole?
(4aS)-8-(2-methoxyphenoxy)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole has a molecular weight of 378.39 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-8-(2-methoxyphenoxy)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole is sourced from PubChem (CID 69325344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).