3-ethyl-9-(trifluoromethyl)-1,2,4,5,6,7-hexahydroazocino[5,4-b]indole

C16H19F3N2 — CID 164872702

IUPAC3-ethyl-9-(trifluoromethyl)-1,2,4,5,6,7-hexahydroazocino[5,4-b]indole
SMILESCCN1CCCc2[nH]c3cc(C(F)(F)F)ccc3c2CC1
InChIInChI=1S/C16H19F3N2/c1-2-21-8-3-4-14-13(7-9-21)12-6-5-11(16(17,18)19)10-15(12)20-14/h5-6,10,20H,2-4,7-9H2,1H3
InChIKeyGKHKPKPJZAUUDR-UHFFFAOYSA-N
MW296.34 g/mol
LogP4.00
Rot. Bonds1

About 3-ethyl-9-(trifluoromethyl)-1,2,4,5,6,7-hexahydroazocino[5,4-b]indole

3-ethyl-9-(trifluoromethyl)-1,2,4,5,6,7-hexahydroazocino[5,4-b]indole (PubChem CID 164872702) has the molecular formula C16H19F3N2 and a molecular weight of 296.34 g/mol. Its IUPAC name is 3-ethyl-9-(trifluoromethyl)-1,2,4,5,6,7-hexahydroazocino[5,4-b]indole.

Molecular Properties

Compound Name3-ethyl-9-(trifluoromethyl)-1,2,4,5,6,7-hexahydroazocino[5,4-b]indole
PubChem CID164872702
Molecular FormulaC16H19F3N2
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name3-ethyl-9-(trifluoromethyl)-1,2,4,5,6,7-hexahydroazocino[5,4-b]indole
SMILESCCN1CCCc2[nH]c3cc(C(F)(F)F)ccc3c2CC1
InChIInChI=1S/C16H19F3N2/c1-2-21-8-3-4-14-13(7-9-21)12-6-5-11(16(17,18)19)10-15(12)20-14/h5-6,10,20H,2-4,7-9H2,1H3
InChIKeyGKHKPKPJZAUUDR-UHFFFAOYSA-N
XLogP4.00
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 54.00
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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Related Compounds

3-ethyl-10-(trifluoromethyl)-1,2,4,5,6,7-hexahydroazocino[5,4-b]indole
CID 164872566
2-ethyl-7-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 144821043
triethyl-(3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-8-yl)silane
CID 168762229
6-(trifluoromethyl)-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraene
CID 170406532
2-ethyl-7-fluoro-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole
CID 71425514
2-tert-butyl-7-(trifluoromethyl)-9H-carbazole
CID 46855216
ethane;2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 156709486
8-methoxy-3-(2-methylsulfanylethyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
CID 168762179
7-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydro-1H-acridin-9-one
CID 53362611
1-ethyl-N-[2-methyl-5-(trifluoromethyl)phenyl]piperidin-4-amine
CID 66480329
2-fluoro-2-methyl-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol
CID 156709538
2-(piperidin-1-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 22154185

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-9-(trifluoromethyl)-1,2,4,5,6,7-hexahydroazocino[5,4-b]indole?
The IUPAC name of 3-ethyl-9-(trifluoromethyl)-1,2,4,5,6,7-hexahydroazocino[5,4-b]indole (CID 164872702) is 3-ethyl-9-(trifluoromethyl)-1,2,4,5,6,7-hexahydroazocino[5,4-b]indole.
What is the SMILES notation for 3-ethyl-9-(trifluoromethyl)-1,2,4,5,6,7-hexahydroazocino[5,4-b]indole?
The canonical SMILES for 3-ethyl-9-(trifluoromethyl)-1,2,4,5,6,7-hexahydroazocino[5,4-b]indole is CCN1CCCc2[nH]c3cc(C(F)(F)F)ccc3c2CC1.
What is the InChIKey of 3-ethyl-9-(trifluoromethyl)-1,2,4,5,6,7-hexahydroazocino[5,4-b]indole?
The InChIKey is GKHKPKPJZAUUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2/c1-2-21-8-3-4-14-13(7-9-21)12-6-5-11(16(17,18)19)10-15(12)20-14/h5-6,10,20H,2-4,7-9H2,1H3.
What are the key properties of 3-ethyl-9-(trifluoromethyl)-1,2,4,5,6,7-hexahydroazocino[5,4-b]indole?
3-ethyl-9-(trifluoromethyl)-1,2,4,5,6,7-hexahydroazocino[5,4-b]indole has a molecular weight of 296.34 g/mol, XLogP of 4.00, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-9-(trifluoromethyl)-1,2,4,5,6,7-hexahydroazocino[5,4-b]indole is sourced from PubChem (CID 164872702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).