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

C24H31F3N2O — CID 57393332

IUPAC(4aR,11R,11aS)-11-methyl-2-[2-(oxan-4-yl)ethyl]-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(CCC3CCOCC3)C[C@@H]21
InChIInChI=1S/C24H31F3N2O/c1-15-20-14-29(8-4-16-6-10-30-11-7-16)9-5-17(20)12-22-23(15)19-13-18(24(25,26)27)2-3-21(19)28-22/h2-3,13,15-17,20,28H,4-12,14H2,1H3/t15-,17-,20-/m1/s1
InChIKeyZJWXPPLSZFSNGB-WRWLIDTKSA-N
MW420.52 g/mol
LogP5.60
Rot. Bonds3

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

(4aR,11R,11aS)-11-methyl-2-[2-(oxan-4-yl)ethyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole (PubChem CID 57393332) has the molecular formula C24H31F3N2O and a molecular weight of 420.52 g/mol. Its IUPAC name is (4aR,11R,11aS)-11-methyl-2-[2-(oxan-4-yl)ethyl]-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-[2-(oxan-4-yl)ethyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole
PubChem CID57393332
Molecular FormulaC24H31F3N2O
Molecular Weight420.52 g/mol
Exact Mass420.24
IUPAC Name(4aR,11R,11aS)-11-methyl-2-[2-(oxan-4-yl)ethyl]-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(CCC3CCOCC3)C[C@@H]21
InChIInChI=1S/C24H31F3N2O/c1-15-20-14-29(8-4-16-6-10-30-11-7-16)9-5-17(20)12-22-23(15)19-13-18(24(25,26)27)2-3-21(19)28-22/h2-3,13,15-17,20,28H,4-12,14H2,1H3/t15-,17-,20-/m1/s1
InChIKeyZJWXPPLSZFSNGB-WRWLIDTKSA-N
XLogP5.60
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.52
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,11R,11aS)-11-methyl-2-[2-(oxan-4-yl)ethyl]-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-[2-(oxan-4-yl)ethyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole (CID 57393332) is (4aR,11R,11aS)-11-methyl-2-[2-(oxan-4-yl)ethyl]-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-[2-(oxan-4-yl)ethyl]-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-[2-(oxan-4-yl)ethyl]-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(CCC3CCOCC3)C[C@@H]21.
What is the InChIKey of (4aR,11R,11aS)-11-methyl-2-[2-(oxan-4-yl)ethyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole?
The InChIKey is ZJWXPPLSZFSNGB-WRWLIDTKSA-N. The full InChI is InChI=1S/C24H31F3N2O/c1-15-20-14-29(8-4-16-6-10-30-11-7-16)9-5-17(20)12-22-23(15)19-13-18(24(25,26)27)2-3-21(19)28-22/h2-3,13,15-17,20,28H,4-12,14H2,1H3/t15-,17-,20-/m1/s1.
What are the key properties of (4aR,11R,11aS)-11-methyl-2-[2-(oxan-4-yl)ethyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole?
(4aR,11R,11aS)-11-methyl-2-[2-(oxan-4-yl)ethyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole has a molecular weight of 420.52 g/mol, XLogP of 5.60, 3 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-[2-(oxan-4-yl)ethyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole is sourced from PubChem (CID 57393332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).