(4aR,9bR)-6-(4-fluorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole

C18H19FN2S — CID 68817878

IUPAC(4aR,9bR)-6-(4-fluorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole
SMILESCN1CC[C@H]2Nc3c(Sc4ccc(F)cc4)cccc3[C@@H]2C1
InChIInChI=1S/C18H19FN2S/c1-21-10-9-16-15(11-21)14-3-2-4-17(18(14)20-16)22-13-7-5-12(19)6-8-13/h2-8,15-16,20H,9-11H2,1H3/t15-,16+/m0/s1
InChIKeyCCLWUZAJOWWMHQ-JKSUJKDBSA-N
MW314.43 g/mol
LogP4.19
Rot. Bonds2

About (4aR,9bR)-6-(4-fluorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole

(4aR,9bR)-6-(4-fluorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole (PubChem CID 68817878) has the molecular formula C18H19FN2S and a molecular weight of 314.43 g/mol. Its IUPAC name is (4aR,9bR)-6-(4-fluorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name(4aR,9bR)-6-(4-fluorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole
PubChem CID68817878
Molecular FormulaC18H19FN2S
Molecular Weight314.43 g/mol
Exact Mass314.13
IUPAC Name(4aR,9bR)-6-(4-fluorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole
SMILESCN1CC[C@H]2Nc3c(Sc4ccc(F)cc4)cccc3[C@@H]2C1
InChIInChI=1S/C18H19FN2S/c1-21-10-9-16-15(11-21)14-3-2-4-17(18(14)20-16)22-13-7-5-12(19)6-8-13/h2-8,15-16,20H,9-11H2,1H3/t15-,16+/m0/s1
InChIKeyCCLWUZAJOWWMHQ-JKSUJKDBSA-N
XLogP4.19
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,9bR)-6-(4-fluorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole?
The IUPAC name of (4aR,9bR)-6-(4-fluorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole (CID 68817878) is (4aR,9bR)-6-(4-fluorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole.
What is the SMILES notation for (4aR,9bR)-6-(4-fluorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole?
The canonical SMILES for (4aR,9bR)-6-(4-fluorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole is CN1CC[C@H]2Nc3c(Sc4ccc(F)cc4)cccc3[C@@H]2C1.
What is the InChIKey of (4aR,9bR)-6-(4-fluorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole?
The InChIKey is CCLWUZAJOWWMHQ-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H19FN2S/c1-21-10-9-16-15(11-21)14-3-2-4-17(18(14)20-16)22-13-7-5-12(19)6-8-13/h2-8,15-16,20H,9-11H2,1H3/t15-,16+/m0/s1.
What are the key properties of (4aR,9bR)-6-(4-fluorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole?
(4aR,9bR)-6-(4-fluorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole has a molecular weight of 314.43 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9bR)-6-(4-fluorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole is sourced from PubChem (CID 68817878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).