4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-ol

C24H31F3N2O2 — CID 58928574

IUPAC4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-ol
SMILESC[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCC3(O)CCOCC3)C[C@@H]21
InChIInChI=1S/C24H31F3N2O2/c1-15-19-14-29(9-5-23(30)6-10-31-11-7-23)8-4-16(19)12-21-22(15)18-13-17(24(25,26)27)2-3-20(18)28-21/h2-3,13,15-16,19,28,30H,4-12,14H2,1H3/t15-,16-,19-/m1/s1
InChIKeyUVRQHDLBLSGSID-GPMSIDNRSA-N
MW436.52 g/mol
LogP4.72
Rot. Bonds3

About 4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-ol

4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-ol (PubChem CID 58928574) has the molecular formula C24H31F3N2O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-ol.

Molecular Properties

Compound Name4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-ol
PubChem CID58928574
Molecular FormulaC24H31F3N2O2
Molecular Weight436.52 g/mol
Exact Mass436.23
IUPAC Name4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-ol
SMILESC[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCC3(O)CCOCC3)C[C@@H]21
InChIInChI=1S/C24H31F3N2O2/c1-15-19-14-29(9-5-23(30)6-10-31-11-7-23)8-4-16(19)12-21-22(15)18-13-17(24(25,26)27)2-3-20(18)28-21/h2-3,13,15-16,19,28,30H,4-12,14H2,1H3/t15-,16-,19-/m1/s1
InChIKeyUVRQHDLBLSGSID-GPMSIDNRSA-N
XLogP4.72
TPSA48.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-ol?
The IUPAC name of 4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-ol (CID 58928574) is 4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-ol.
What is the SMILES notation for 4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-ol?
The canonical SMILES for 4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-ol is C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCC3(O)CCOCC3)C[C@@H]21.
What is the InChIKey of 4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-ol?
The InChIKey is UVRQHDLBLSGSID-GPMSIDNRSA-N. The full InChI is InChI=1S/C24H31F3N2O2/c1-15-19-14-29(9-5-23(30)6-10-31-11-7-23)8-4-16(19)12-21-22(15)18-13-17(24(25,26)27)2-3-20(18)28-21/h2-3,13,15-16,19,28,30H,4-12,14H2,1H3/t15-,16-,19-/m1/s1.
What are the key properties of 4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-ol?
4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-ol has a molecular weight of 436.52 g/mol, XLogP of 4.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-ol is sourced from PubChem (CID 58928574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).