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

C23H30F3N3O — CID 10202381

IUPAC4-[2-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholine
SMILESC[C@@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@@H]2CCN(CCN3CCOCC3)C[C@H]21
InChIInChI=1S/C23H30F3N3O/c1-15-19-14-29(7-6-28-8-10-30-11-9-28)5-4-16(19)12-21-22(15)18-13-17(23(24,25)26)2-3-20(18)27-21/h2-3,13,15-16,19,27H,4-12,14H2,1H3/t15-,16-,19-/m0/s1
InChIKeyOQOGMEFNRHFVDB-BXWFABGCSA-N
MW421.51 g/mol
LogP4.12
Rot. Bonds3

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

4-[2-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholine (PubChem CID 10202381) has the molecular formula C23H30F3N3O and a molecular weight of 421.51 g/mol. Its IUPAC name is 4-[2-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholine
PubChem CID10202381
Molecular FormulaC23H30F3N3O
Molecular Weight421.51 g/mol
Exact Mass421.23
IUPAC Name4-[2-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholine
SMILESC[C@@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@@H]2CCN(CCN3CCOCC3)C[C@H]21
InChIInChI=1S/C23H30F3N3O/c1-15-19-14-29(7-6-28-8-10-30-11-9-28)5-4-16(19)12-21-22(15)18-13-17(23(24,25)26)2-3-20(18)27-21/h2-3,13,15-16,19,27H,4-12,14H2,1H3/t15-,16-,19-/m0/s1
InChIKeyOQOGMEFNRHFVDB-BXWFABGCSA-N
XLogP4.12
TPSA31.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholine 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-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholine?
The IUPAC name of 4-[2-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholine (CID 10202381) is 4-[2-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholine.
What is the SMILES notation for 4-[2-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholine?
The canonical SMILES for 4-[2-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholine is C[C@@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@@H]2CCN(CCN3CCOCC3)C[C@H]21.
What is the InChIKey of 4-[2-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholine?
The InChIKey is OQOGMEFNRHFVDB-BXWFABGCSA-N. The full InChI is InChI=1S/C23H30F3N3O/c1-15-19-14-29(7-6-28-8-10-30-11-9-28)5-4-16(19)12-21-22(15)18-13-17(23(24,25)26)2-3-20(18)27-21/h2-3,13,15-16,19,27H,4-12,14H2,1H3/t15-,16-,19-/m0/s1.
What are the key properties of 4-[2-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholine?
4-[2-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholine has a molecular weight of 421.51 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholine is sourced from PubChem (CID 10202381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).