(5aS,10bR)-10-[2-(trifluoromethyl)phenyl]-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole

C19H19F3N2 — CID 91123239

IUPAC(5aS,10bR)-10-[2-(trifluoromethyl)phenyl]-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole
SMILESFC(F)(F)c1ccccc1-c1cccc2c1[C@H]1CCNCC[C@@H]1N2
InChIInChI=1S/C19H19F3N2/c20-19(21,22)15-6-2-1-4-12(15)13-5-3-7-17-18(13)14-8-10-23-11-9-16(14)24-17/h1-7,14,16,23-24H,8-11H2/t14-,16-/m0/s1
InChIKeyNCGMFBGLJBUABB-HOCLYGCPSA-N
MW332.37 g/mol
LogP4.63
Rot. Bonds1

About (5aS,10bR)-10-[2-(trifluoromethyl)phenyl]-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole

(5aS,10bR)-10-[2-(trifluoromethyl)phenyl]-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole (PubChem CID 91123239) has the molecular formula C19H19F3N2 and a molecular weight of 332.37 g/mol. Its IUPAC name is (5aS,10bR)-10-[2-(trifluoromethyl)phenyl]-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole.

Molecular Properties

Compound Name(5aS,10bR)-10-[2-(trifluoromethyl)phenyl]-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole
PubChem CID91123239
Molecular FormulaC19H19F3N2
Molecular Weight332.37 g/mol
Exact Mass332.15
IUPAC Name(5aS,10bR)-10-[2-(trifluoromethyl)phenyl]-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole
SMILESFC(F)(F)c1ccccc1-c1cccc2c1[C@H]1CCNCC[C@@H]1N2
InChIInChI=1S/C19H19F3N2/c20-19(21,22)15-6-2-1-4-12(15)13-5-3-7-17-18(13)14-8-10-23-11-9-16(14)24-17/h1-7,14,16,23-24H,8-11H2/t14-,16-/m0/s1
InChIKeyNCGMFBGLJBUABB-HOCLYGCPSA-N
XLogP4.63
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5aS,10bR)-10-[2-(trifluoromethyl)phenyl]-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole?
The IUPAC name of (5aS,10bR)-10-[2-(trifluoromethyl)phenyl]-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole (CID 91123239) is (5aS,10bR)-10-[2-(trifluoromethyl)phenyl]-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole.
What is the SMILES notation for (5aS,10bR)-10-[2-(trifluoromethyl)phenyl]-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole?
The canonical SMILES for (5aS,10bR)-10-[2-(trifluoromethyl)phenyl]-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole is FC(F)(F)c1ccccc1-c1cccc2c1[C@H]1CCNCC[C@@H]1N2.
What is the InChIKey of (5aS,10bR)-10-[2-(trifluoromethyl)phenyl]-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole?
The InChIKey is NCGMFBGLJBUABB-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H19F3N2/c20-19(21,22)15-6-2-1-4-12(15)13-5-3-7-17-18(13)14-8-10-23-11-9-16(14)24-17/h1-7,14,16,23-24H,8-11H2/t14-,16-/m0/s1.
What are the key properties of (5aS,10bR)-10-[2-(trifluoromethyl)phenyl]-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole?
(5aS,10bR)-10-[2-(trifluoromethyl)phenyl]-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole has a molecular weight of 332.37 g/mol, XLogP of 4.63, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,10bR)-10-[2-(trifluoromethyl)phenyl]-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole is sourced from PubChem (CID 91123239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).