2,11-dimethyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole

C18H21F3N2 — CID 23532179

IUPAC2,11-dimethyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole
SMILESCC1c2c([nH]c3ccc(C(F)(F)F)cc23)CC2CCN(C)CC21
InChIInChI=1S/C18H21F3N2/c1-10-14-9-23(2)6-5-11(14)7-16-17(10)13-8-12(18(19,20)21)3-4-15(13)22-16/h3-4,8,10-11,14,22H,5-7,9H2,1-2H3
InChIKeyBJYHYLQKUMWFQA-UHFFFAOYSA-N
MW322.37 g/mol
LogP4.41
Rot. Bonds

About 2,11-dimethyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole

2,11-dimethyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole (PubChem CID 23532179) has the molecular formula C18H21F3N2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 2,11-dimethyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole.

Molecular Properties

Compound Name2,11-dimethyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole
PubChem CID23532179
Molecular FormulaC18H21F3N2
Molecular Weight322.37 g/mol
Exact Mass322.17
IUPAC Name2,11-dimethyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole
SMILESCC1c2c([nH]c3ccc(C(F)(F)F)cc23)CC2CCN(C)CC21
InChIInChI=1S/C18H21F3N2/c1-10-14-9-23(2)6-5-11(14)7-16-17(10)13-8-12(18(19,20)21)3-4-15(13)22-16/h3-4,8,10-11,14,22H,5-7,9H2,1-2H3
InChIKeyBJYHYLQKUMWFQA-UHFFFAOYSA-N
XLogP4.41
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2,11-dimethyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole?
The IUPAC name of 2,11-dimethyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole (CID 23532179) is 2,11-dimethyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole.
What is the SMILES notation for 2,11-dimethyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole?
The canonical SMILES for 2,11-dimethyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole is CC1c2c([nH]c3ccc(C(F)(F)F)cc23)CC2CCN(C)CC21.
What is the InChIKey of 2,11-dimethyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole?
The InChIKey is BJYHYLQKUMWFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2/c1-10-14-9-23(2)6-5-11(14)7-16-17(10)13-8-12(18(19,20)21)3-4-15(13)22-16/h3-4,8,10-11,14,22H,5-7,9H2,1-2H3.
What are the key properties of 2,11-dimethyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole?
2,11-dimethyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole has a molecular weight of 322.37 g/mol, XLogP of 4.41, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,11-dimethyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole is sourced from PubChem (CID 23532179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).