(4aR,9bR)-2,5-dimethyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole

C20H21F3N2S — CID 68819208

IUPAC(4aR,9bR)-2,5-dimethyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
SMILESCN1CC[C@@H]2[C@@H](C1)c1cccc(Sc3ccc(C(F)(F)F)cc3)c1N2C
InChIInChI=1S/C20H21F3N2S/c1-24-11-10-17-16(12-24)15-4-3-5-18(19(15)25(17)2)26-14-8-6-13(7-9-14)20(21,22)23/h3-9,16-17H,10-12H2,1-2H3/t16-,17+/m0/s1
InChIKeyVWLVZJVPYRHNGN-DLBZAZTESA-N
MW378.46 g/mol
LogP5.09
Rot. Bonds2

About (4aR,9bR)-2,5-dimethyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole

(4aR,9bR)-2,5-dimethyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole (PubChem CID 68819208) has the molecular formula C20H21F3N2S and a molecular weight of 378.46 g/mol. Its IUPAC name is (4aR,9bR)-2,5-dimethyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name(4aR,9bR)-2,5-dimethyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
PubChem CID68819208
Molecular FormulaC20H21F3N2S
Molecular Weight378.46 g/mol
Exact Mass378.14
IUPAC Name(4aR,9bR)-2,5-dimethyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
SMILESCN1CC[C@@H]2[C@@H](C1)c1cccc(Sc3ccc(C(F)(F)F)cc3)c1N2C
InChIInChI=1S/C20H21F3N2S/c1-24-11-10-17-16(12-24)15-4-3-5-18(19(15)25(17)2)26-14-8-6-13(7-9-14)20(21,22)23/h3-9,16-17H,10-12H2,1-2H3/t16-,17+/m0/s1
InChIKeyVWLVZJVPYRHNGN-DLBZAZTESA-N
XLogP5.09
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.46
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,9bR)-2,5-dimethyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
The IUPAC name of (4aR,9bR)-2,5-dimethyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole (CID 68819208) is (4aR,9bR)-2,5-dimethyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for (4aR,9bR)-2,5-dimethyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for (4aR,9bR)-2,5-dimethyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole is CN1CC[C@@H]2[C@@H](C1)c1cccc(Sc3ccc(C(F)(F)F)cc3)c1N2C.
What is the InChIKey of (4aR,9bR)-2,5-dimethyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
The InChIKey is VWLVZJVPYRHNGN-DLBZAZTESA-N. The full InChI is InChI=1S/C20H21F3N2S/c1-24-11-10-17-16(12-24)15-4-3-5-18(19(15)25(17)2)26-14-8-6-13(7-9-14)20(21,22)23/h3-9,16-17H,10-12H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of (4aR,9bR)-2,5-dimethyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
(4aR,9bR)-2,5-dimethyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole has a molecular weight of 378.46 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9bR)-2,5-dimethyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 68819208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).