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

C24H25F3N2 — CID 23532172

IUPAC2-benzyl-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole
SMILESCC1c2c([nH]c3ccc(C(F)(F)F)cc23)CC2CCN(Cc3ccccc3)CC21
InChIInChI=1S/C24H25F3N2/c1-15-20-14-29(13-16-5-3-2-4-6-16)10-9-17(20)11-22-23(15)19-12-18(24(25,26)27)7-8-21(19)28-22/h2-8,12,15,17,20,28H,9-11,13-14H2,1H3
InChIKeyAJMLLQGJLSFTSX-UHFFFAOYSA-N
MW398.47 g/mol
LogP5.98
Rot. Bonds2

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

2-benzyl-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole (PubChem CID 23532172) has the molecular formula C24H25F3N2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 2-benzyl-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole.

Molecular Properties

Compound Name2-benzyl-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole
PubChem CID23532172
Molecular FormulaC24H25F3N2
Molecular Weight398.47 g/mol
Exact Mass398.20
IUPAC Name2-benzyl-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole
SMILESCC1c2c([nH]c3ccc(C(F)(F)F)cc23)CC2CCN(Cc3ccccc3)CC21
InChIInChI=1S/C24H25F3N2/c1-15-20-14-29(13-16-5-3-2-4-6-16)10-9-17(20)11-22-23(15)19-12-18(24(25,26)27)7-8-21(19)28-22/h2-8,12,15,17,20,28H,9-11,13-14H2,1H3
InChIKeyAJMLLQGJLSFTSX-UHFFFAOYSA-N
XLogP5.98
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.47
LogP ≤ 55.98
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-benzyl-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole?
The IUPAC name of 2-benzyl-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole (CID 23532172) is 2-benzyl-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole.
What is the SMILES notation for 2-benzyl-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole?
The canonical SMILES for 2-benzyl-11-methyl-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(Cc3ccccc3)CC21.
What is the InChIKey of 2-benzyl-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole?
The InChIKey is AJMLLQGJLSFTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2/c1-15-20-14-29(13-16-5-3-2-4-6-16)10-9-17(20)11-22-23(15)19-12-18(24(25,26)27)7-8-21(19)28-22/h2-8,12,15,17,20,28H,9-11,13-14H2,1H3.
What are the key properties of 2-benzyl-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole?
2-benzyl-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole has a molecular weight of 398.47 g/mol, XLogP of 5.98, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole is sourced from PubChem (CID 23532172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).