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

C22H23ClF3N3O — CID 59368146

IUPAC1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol
SMILESCN1CCc2c(n(CC(C)(O)c3ccc(C(F)(F)F)nc3)c3ccc(Cl)cc23)CC1
InChIInChI=1S/C22H23ClF3N3O/c1-21(30,14-3-6-20(27-12-14)22(24,25)26)13-29-18-5-4-15(23)11-17(18)16-7-9-28(2)10-8-19(16)29/h3-6,11-12,30H,7-10,13H2,1-2H3
InChIKeyZBAOIBDWAHGQKD-UHFFFAOYSA-N
MW437.89 g/mol
LogP4.65
Rot. Bonds3

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

1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol (PubChem CID 59368146) has the molecular formula C22H23ClF3N3O and a molecular weight of 437.89 g/mol. Its IUPAC name is 1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol
PubChem CID59368146
Molecular FormulaC22H23ClF3N3O
Molecular Weight437.89 g/mol
Exact Mass437.15
IUPAC Name1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol
SMILESCN1CCc2c(n(CC(C)(O)c3ccc(C(F)(F)F)nc3)c3ccc(Cl)cc23)CC1
InChIInChI=1S/C22H23ClF3N3O/c1-21(30,14-3-6-20(27-12-14)22(24,25)26)13-29-18-5-4-15(23)11-17(18)16-7-9-28(2)10-8-19(16)29/h3-6,11-12,30H,7-10,13H2,1-2H3
InChIKeyZBAOIBDWAHGQKD-UHFFFAOYSA-N
XLogP4.65
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.89
LogP ≤ 54.65
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 1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol?
The IUPAC name of 1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol (CID 59368146) is 1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol.
What is the SMILES notation for 1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol?
The canonical SMILES for 1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol is CN1CCc2c(n(CC(C)(O)c3ccc(C(F)(F)F)nc3)c3ccc(Cl)cc23)CC1.
What is the InChIKey of 1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol?
The InChIKey is ZBAOIBDWAHGQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N3O/c1-21(30,14-3-6-20(27-12-14)22(24,25)26)13-29-18-5-4-15(23)11-17(18)16-7-9-28(2)10-8-19(16)29/h3-6,11-12,30H,7-10,13H2,1-2H3.
What are the key properties of 1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol?
1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol has a molecular weight of 437.89 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol is sourced from PubChem (CID 59368146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).