(4aS,9bR)-8-(2,6-difluorophenyl)-6-methylsulfanyl-5-propyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole

C21H24F2N2S — CID 71039263

IUPAC(4aS,9bR)-8-(2,6-difluorophenyl)-6-methylsulfanyl-5-propyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
SMILESCCCN1c2c(SC)cc(-c3c(F)cccc3F)cc2[C@@H]2CNCC[C@@H]21
InChIInChI=1S/C21H24F2N2S/c1-3-9-25-18-7-8-24-12-15(18)14-10-13(11-19(26-2)21(14)25)20-16(22)5-4-6-17(20)23/h4-6,10-11,15,18,24H,3,7-9,12H2,1-2H3/t15-,18-/m0/s1
InChIKeyAWGLXWOFJAIJSD-YJBOKZPZSA-N
MW374.50 g/mol
LogP5.03
Rot. Bonds4

About (4aS,9bR)-8-(2,6-difluorophenyl)-6-methylsulfanyl-5-propyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole

(4aS,9bR)-8-(2,6-difluorophenyl)-6-methylsulfanyl-5-propyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole (PubChem CID 71039263) has the molecular formula C21H24F2N2S and a molecular weight of 374.50 g/mol. Its IUPAC name is (4aS,9bR)-8-(2,6-difluorophenyl)-6-methylsulfanyl-5-propyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name(4aS,9bR)-8-(2,6-difluorophenyl)-6-methylsulfanyl-5-propyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
PubChem CID71039263
Molecular FormulaC21H24F2N2S
Molecular Weight374.50 g/mol
Exact Mass374.16
IUPAC Name(4aS,9bR)-8-(2,6-difluorophenyl)-6-methylsulfanyl-5-propyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
SMILESCCCN1c2c(SC)cc(-c3c(F)cccc3F)cc2[C@@H]2CNCC[C@@H]21
InChIInChI=1S/C21H24F2N2S/c1-3-9-25-18-7-8-24-12-15(18)14-10-13(11-19(26-2)21(14)25)20-16(22)5-4-6-17(20)23/h4-6,10-11,15,18,24H,3,7-9,12H2,1-2H3/t15-,18-/m0/s1
InChIKeyAWGLXWOFJAIJSD-YJBOKZPZSA-N
XLogP5.03
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.50
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,9bR)-8-(2,6-difluorophenyl)-6-methylsulfanyl-5-propyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole?
The IUPAC name of (4aS,9bR)-8-(2,6-difluorophenyl)-6-methylsulfanyl-5-propyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole (CID 71039263) is (4aS,9bR)-8-(2,6-difluorophenyl)-6-methylsulfanyl-5-propyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole.
What is the SMILES notation for (4aS,9bR)-8-(2,6-difluorophenyl)-6-methylsulfanyl-5-propyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole?
The canonical SMILES for (4aS,9bR)-8-(2,6-difluorophenyl)-6-methylsulfanyl-5-propyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole is CCCN1c2c(SC)cc(-c3c(F)cccc3F)cc2[C@@H]2CNCC[C@@H]21.
What is the InChIKey of (4aS,9bR)-8-(2,6-difluorophenyl)-6-methylsulfanyl-5-propyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole?
The InChIKey is AWGLXWOFJAIJSD-YJBOKZPZSA-N. The full InChI is InChI=1S/C21H24F2N2S/c1-3-9-25-18-7-8-24-12-15(18)14-10-13(11-19(26-2)21(14)25)20-16(22)5-4-6-17(20)23/h4-6,10-11,15,18,24H,3,7-9,12H2,1-2H3/t15-,18-/m0/s1.
What are the key properties of (4aS,9bR)-8-(2,6-difluorophenyl)-6-methylsulfanyl-5-propyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole?
(4aS,9bR)-8-(2,6-difluorophenyl)-6-methylsulfanyl-5-propyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole has a molecular weight of 374.50 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9bR)-8-(2,6-difluorophenyl)-6-methylsulfanyl-5-propyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole is sourced from PubChem (CID 71039263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).