4-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]oxane-4-carboxylic acid

C26H33F3N2O3 — CID 70683781

About 4-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]oxane-4-carboxylic acid

4-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]oxane-4-carboxylic acid (PubChem CID 70683781) has the molecular formula C26H33F3N2O3 and a molecular weight of 478.56 g/mol. Its IUPAC name is 4-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]oxane-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]oxane-4-carboxylic acid
• PubChem CID: 70683781
• Molecular Formula: C26H33F3N2O3
• Molecular Weight: 478.56 g/mol
• Exact Mass: 478.24
• IUPAC Name: 4-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]oxane-4-carboxylic acid
• SMILES: C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCCC3(C(=O)O)CCOCC3)C[C@@H]21
• InChI: InChI=1S/C26H33F3N2O3/c1-16-20-15-31(9-2-6-25(24(32)33)7-11-34-12-8-25)10-5-17(20)13-22-23(16)19-14-18(26(27,28)29)3-4-21(19)30-22/h3-4,14,16-17,20,30H,2,5-13,15H2,1H3,(H,32,33)/t16-,17-,20-/m1/s1
• InChIKey: OAGMVCCGAJTQIV-MBOZVWFJSA-N
• XLogP: 5.45
• TPSA: 65.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.56
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]oxane-4-carboxylic acid?

The IUPAC name of 4-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]oxane-4-carboxylic acid (CID 70683781) is 4-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]oxane-4-carboxylic acid.

What is the SMILES notation for 4-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]oxane-4-carboxylic acid?

The canonical SMILES for 4-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]oxane-4-carboxylic acid is C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCCC3(C(=O)O)CCOCC3)C[C@@H]21.

What is the InChIKey of 4-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]oxane-4-carboxylic acid?

The InChIKey is OAGMVCCGAJTQIV-MBOZVWFJSA-N. The full InChI is InChI=1S/C26H33F3N2O3/c1-16-20-15-31(9-2-6-25(24(32)33)7-11-34-12-8-25)10-5-17(20)13-22-23(16)19-14-18(26(27,28)29)3-4-21(19)30-22/h3-4,14,16-17,20,30H,2,5-13,15H2,1H3,(H,32,33)/t16-,17-,20-/m1/s1.

What are the key properties of 4-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]oxane-4-carboxylic acid?

4-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]oxane-4-carboxylic acid has a molecular weight of 478.56 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]oxane-4-carboxylic acid is sourced from PubChem (CID 70683781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).