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

C19H19F3N2O — CID 21132043

IUPAC10-[4-(trifluoromethoxy)phenyl]-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole
SMILESFC(F)(F)Oc1ccc(-c2cccc3c2C2CCNCCC2N3)cc1
InChIInChI=1S/C19H19F3N2O/c20-19(21,22)25-13-6-4-12(5-7-13)14-2-1-3-17-18(14)15-8-10-23-11-9-16(15)24-17/h1-7,15-16,23-24H,8-11H2
InChIKeyGBBXUYMPAOKTCB-UHFFFAOYSA-N
MW348.37 g/mol
LogP4.51
Rot. Bonds2

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

10-[4-(trifluoromethoxy)phenyl]-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole (PubChem CID 21132043) has the molecular formula C19H19F3N2O and a molecular weight of 348.37 g/mol. Its IUPAC name is 10-[4-(trifluoromethoxy)phenyl]-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole.

Molecular Properties

Compound Name10-[4-(trifluoromethoxy)phenyl]-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole
PubChem CID21132043
Molecular FormulaC19H19F3N2O
Molecular Weight348.37 g/mol
Exact Mass348.14
IUPAC Name10-[4-(trifluoromethoxy)phenyl]-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole
SMILESFC(F)(F)Oc1ccc(-c2cccc3c2C2CCNCCC2N3)cc1
InChIInChI=1S/C19H19F3N2O/c20-19(21,22)25-13-6-4-12(5-7-13)14-2-1-3-17-18(14)15-8-10-23-11-9-16(15)24-17/h1-7,15-16,23-24H,8-11H2
InChIKeyGBBXUYMPAOKTCB-UHFFFAOYSA-N
XLogP4.51
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 10-[4-(trifluoromethoxy)phenyl]-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[4-(trifluoromethoxy)phenyl]-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole?
The IUPAC name of 10-[4-(trifluoromethoxy)phenyl]-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole (CID 21132043) is 10-[4-(trifluoromethoxy)phenyl]-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole.
What is the SMILES notation for 10-[4-(trifluoromethoxy)phenyl]-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole?
The canonical SMILES for 10-[4-(trifluoromethoxy)phenyl]-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole is FC(F)(F)Oc1ccc(-c2cccc3c2C2CCNCCC2N3)cc1.
What is the InChIKey of 10-[4-(trifluoromethoxy)phenyl]-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole?
The InChIKey is GBBXUYMPAOKTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O/c20-19(21,22)25-13-6-4-12(5-7-13)14-2-1-3-17-18(14)15-8-10-23-11-9-16(15)24-17/h1-7,15-16,23-24H,8-11H2.
What are the key properties of 10-[4-(trifluoromethoxy)phenyl]-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole?
10-[4-(trifluoromethoxy)phenyl]-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole has a molecular weight of 348.37 g/mol, XLogP of 4.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(trifluoromethoxy)phenyl]-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole is sourced from PubChem (CID 21132043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).