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

C25H27F3N2 — CID 57391574

IUPAC11-methyl-2-(2-phenylethyl)-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole
SMILESCC1c2c([nH]c3ccc(C(F)(F)F)cc23)CC2CCN(CCc3ccccc3)CC21
InChIInChI=1S/C25H27F3N2/c1-16-21-15-30(11-9-17-5-3-2-4-6-17)12-10-18(21)13-23-24(16)20-14-19(25(26,27)28)7-8-22(20)29-23/h2-8,14,16,18,21,29H,9-13,15H2,1H3
InChIKeyMEFBNOXISJBUAP-UHFFFAOYSA-N
MW412.50 g/mol
LogP6.03
Rot. Bonds3

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

11-methyl-2-(2-phenylethyl)-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole (PubChem CID 57391574) has the molecular formula C25H27F3N2 and a molecular weight of 412.50 g/mol. Its IUPAC name is 11-methyl-2-(2-phenylethyl)-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole.

Molecular Properties

Compound Name11-methyl-2-(2-phenylethyl)-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole
PubChem CID57391574
Molecular FormulaC25H27F3N2
Molecular Weight412.50 g/mol
Exact Mass412.21
IUPAC Name11-methyl-2-(2-phenylethyl)-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole
SMILESCC1c2c([nH]c3ccc(C(F)(F)F)cc23)CC2CCN(CCc3ccccc3)CC21
InChIInChI=1S/C25H27F3N2/c1-16-21-15-30(11-9-17-5-3-2-4-6-17)12-10-18(21)13-23-24(16)20-14-19(25(26,27)28)7-8-22(20)29-23/h2-8,14,16,18,21,29H,9-13,15H2,1H3
InChIKeyMEFBNOXISJBUAP-UHFFFAOYSA-N
XLogP6.03
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.50
LogP ≤ 56.03
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 11-methyl-2-(2-phenylethyl)-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole?
The IUPAC name of 11-methyl-2-(2-phenylethyl)-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole (CID 57391574) is 11-methyl-2-(2-phenylethyl)-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole.
What is the SMILES notation for 11-methyl-2-(2-phenylethyl)-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole?
The canonical SMILES for 11-methyl-2-(2-phenylethyl)-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(CCc3ccccc3)CC21.
What is the InChIKey of 11-methyl-2-(2-phenylethyl)-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole?
The InChIKey is MEFBNOXISJBUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2/c1-16-21-15-30(11-9-17-5-3-2-4-6-17)12-10-18(21)13-23-24(16)20-14-19(25(26,27)28)7-8-22(20)29-23/h2-8,14,16,18,21,29H,9-13,15H2,1H3.
What are the key properties of 11-methyl-2-(2-phenylethyl)-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole?
11-methyl-2-(2-phenylethyl)-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole has a molecular weight of 412.50 g/mol, XLogP of 6.03, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-2-(2-phenylethyl)-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole is sourced from PubChem (CID 57391574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).