[11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]-(oxolan-3-yl)methanone

C22H25F3N2O2 — CID 57391575

IUPAC[11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]-(oxolan-3-yl)methanone
SMILESCC1c2c([nH]c3ccc(C(F)(F)F)cc23)CC2CCN(C(=O)C3CCOC3)CC21
InChIInChI=1S/C22H25F3N2O2/c1-12-17-10-27(21(28)14-5-7-29-11-14)6-4-13(17)8-19-20(12)16-9-15(22(23,24)25)2-3-18(16)26-19/h2-3,9,12-14,17,26H,4-8,10-11H2,1H3
InChIKeyKCGXXRBMPRXFSA-UHFFFAOYSA-N
MW406.45 g/mol
LogP4.35
Rot. Bonds1

About [11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]-(oxolan-3-yl)methanone

[11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]-(oxolan-3-yl)methanone (PubChem CID 57391575) has the molecular formula C22H25F3N2O2 and a molecular weight of 406.45 g/mol. Its IUPAC name is [11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]-(oxolan-3-yl)methanone.

Molecular Properties

Compound Name[11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]-(oxolan-3-yl)methanone
PubChem CID57391575
Molecular FormulaC22H25F3N2O2
Molecular Weight406.45 g/mol
Exact Mass406.19
IUPAC Name[11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]-(oxolan-3-yl)methanone
SMILESCC1c2c([nH]c3ccc(C(F)(F)F)cc23)CC2CCN(C(=O)C3CCOC3)CC21
InChIInChI=1S/C22H25F3N2O2/c1-12-17-10-27(21(28)14-5-7-29-11-14)6-4-13(17)8-19-20(12)16-9-15(22(23,24)25)2-3-18(16)26-19/h2-3,9,12-14,17,26H,4-8,10-11H2,1H3
InChIKeyKCGXXRBMPRXFSA-UHFFFAOYSA-N
XLogP4.35
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]-(oxolan-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]-(oxolan-3-yl)methanone?
The IUPAC name of [11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]-(oxolan-3-yl)methanone (CID 57391575) is [11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]-(oxolan-3-yl)methanone.
What is the SMILES notation for [11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]-(oxolan-3-yl)methanone?
The canonical SMILES for [11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]-(oxolan-3-yl)methanone is CC1c2c([nH]c3ccc(C(F)(F)F)cc23)CC2CCN(C(=O)C3CCOC3)CC21.
What is the InChIKey of [11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]-(oxolan-3-yl)methanone?
The InChIKey is KCGXXRBMPRXFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O2/c1-12-17-10-27(21(28)14-5-7-29-11-14)6-4-13(17)8-19-20(12)16-9-15(22(23,24)25)2-3-18(16)26-19/h2-3,9,12-14,17,26H,4-8,10-11H2,1H3.
What are the key properties of [11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]-(oxolan-3-yl)methanone?
[11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]-(oxolan-3-yl)methanone has a molecular weight of 406.45 g/mol, XLogP of 4.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]-(oxolan-3-yl)methanone is sourced from PubChem (CID 57391575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).