2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethanol

C21H21ClF3N3O — CID 59368446

IUPAC2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethanol
SMILESCN1CCc2c(n(CC(O)c3ccc(C(F)(F)F)nc3)c3ccc(Cl)cc23)CC1
InChIInChI=1S/C21H21ClF3N3O/c1-27-8-6-15-16-10-14(22)3-4-17(16)28(18(15)7-9-27)12-19(29)13-2-5-20(26-11-13)21(23,24)25/h2-5,10-11,19,29H,6-9,12H2,1H3
InChIKeyQPJPQFOUQWOOBA-UHFFFAOYSA-N
MW423.87 g/mol
LogP4.47
Rot. Bonds3

About 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethanol

2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethanol (PubChem CID 59368446) has the molecular formula C21H21ClF3N3O and a molecular weight of 423.87 g/mol. Its IUPAC name is 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethanol.

Molecular Properties

Compound Name2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethanol
PubChem CID59368446
Molecular FormulaC21H21ClF3N3O
Molecular Weight423.87 g/mol
Exact Mass423.13
IUPAC Name2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethanol
SMILESCN1CCc2c(n(CC(O)c3ccc(C(F)(F)F)nc3)c3ccc(Cl)cc23)CC1
InChIInChI=1S/C21H21ClF3N3O/c1-27-8-6-15-16-10-14(22)3-4-17(16)28(18(15)7-9-27)12-19(29)13-2-5-20(26-11-13)21(23,24)25/h2-5,10-11,19,29H,6-9,12H2,1H3
InChIKeyQPJPQFOUQWOOBA-UHFFFAOYSA-N
XLogP4.47
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.87
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethanol?
The IUPAC name of 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethanol (CID 59368446) is 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethanol.
What is the SMILES notation for 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethanol?
The canonical SMILES for 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethanol is CN1CCc2c(n(CC(O)c3ccc(C(F)(F)F)nc3)c3ccc(Cl)cc23)CC1.
What is the InChIKey of 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethanol?
The InChIKey is QPJPQFOUQWOOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N3O/c1-27-8-6-15-16-10-14(22)3-4-17(16)28(18(15)7-9-27)12-19(29)13-2-5-20(26-11-13)21(23,24)25/h2-5,10-11,19,29H,6-9,12H2,1H3.
What are the key properties of 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethanol?
2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethanol has a molecular weight of 423.87 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethanol is sourced from PubChem (CID 59368446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).