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

C26H35F3N2O — CID 57403785

IUPAC(4aR,11R,11aS)-11-methyl-2-[4-(oxan-4-yl)butyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole
SMILESC[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCCCC3CCOCC3)C[C@@H]21
InChIInChI=1S/C26H35F3N2O/c1-17-22-16-31(10-3-2-4-18-8-12-32-13-9-18)11-7-19(22)14-24-25(17)21-15-20(26(27,28)29)5-6-23(21)30-24/h5-6,15,17-19,22,30H,2-4,7-14,16H2,1H3/t17-,19-,22-/m1/s1
InChIKeyZMARPWJFINEXBX-SFGWALBWSA-N
MW448.57 g/mol
LogP6.38
Rot. Bonds5

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

(4aR,11R,11aS)-11-methyl-2-[4-(oxan-4-yl)butyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole (PubChem CID 57403785) has the molecular formula C26H35F3N2O and a molecular weight of 448.57 g/mol. Its IUPAC name is (4aR,11R,11aS)-11-methyl-2-[4-(oxan-4-yl)butyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole.

Molecular Properties

Compound Name(4aR,11R,11aS)-11-methyl-2-[4-(oxan-4-yl)butyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole
PubChem CID57403785
Molecular FormulaC26H35F3N2O
Molecular Weight448.57 g/mol
Exact Mass448.27
IUPAC Name(4aR,11R,11aS)-11-methyl-2-[4-(oxan-4-yl)butyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole
SMILESC[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCCCC3CCOCC3)C[C@@H]21
InChIInChI=1S/C26H35F3N2O/c1-17-22-16-31(10-3-2-4-18-8-12-32-13-9-18)11-7-19(22)14-24-25(17)21-15-20(26(27,28)29)5-6-23(21)30-24/h5-6,15,17-19,22,30H,2-4,7-14,16H2,1H3/t17-,19-,22-/m1/s1
InChIKeyZMARPWJFINEXBX-SFGWALBWSA-N
XLogP6.38
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,11R,11aS)-11-methyl-2-[4-(oxan-4-yl)butyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole?
The IUPAC name of (4aR,11R,11aS)-11-methyl-2-[4-(oxan-4-yl)butyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole (CID 57403785) is (4aR,11R,11aS)-11-methyl-2-[4-(oxan-4-yl)butyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole.
What is the SMILES notation for (4aR,11R,11aS)-11-methyl-2-[4-(oxan-4-yl)butyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole?
The canonical SMILES for (4aR,11R,11aS)-11-methyl-2-[4-(oxan-4-yl)butyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole is C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCCCC3CCOCC3)C[C@@H]21.
What is the InChIKey of (4aR,11R,11aS)-11-methyl-2-[4-(oxan-4-yl)butyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole?
The InChIKey is ZMARPWJFINEXBX-SFGWALBWSA-N. The full InChI is InChI=1S/C26H35F3N2O/c1-17-22-16-31(10-3-2-4-18-8-12-32-13-9-18)11-7-19(22)14-24-25(17)21-15-20(26(27,28)29)5-6-23(21)30-24/h5-6,15,17-19,22,30H,2-4,7-14,16H2,1H3/t17-,19-,22-/m1/s1.
What are the key properties of (4aR,11R,11aS)-11-methyl-2-[4-(oxan-4-yl)butyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole?
(4aR,11R,11aS)-11-methyl-2-[4-(oxan-4-yl)butyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole has a molecular weight of 448.57 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,11R,11aS)-11-methyl-2-[4-(oxan-4-yl)butyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole is sourced from PubChem (CID 57403785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).