2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-(4-fluorophenyl)ethanone

C21H20ClFN2O — CID 59368241

IUPAC2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-(4-fluorophenyl)ethanone
SMILESCN1CCc2c(n(CC(=O)c3ccc(F)cc3)c3ccc(Cl)cc23)CC1
InChIInChI=1S/C21H20ClFN2O/c1-24-10-8-17-18-12-15(22)4-7-19(18)25(20(17)9-11-24)13-21(26)14-2-5-16(23)6-3-14/h2-7,12H,8-11,13H2,1H3
InChIKeyITBGHEUTBFOAFI-UHFFFAOYSA-N
MW370.86 g/mol
LogP4.35
Rot. Bonds3

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

2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-(4-fluorophenyl)ethanone (PubChem CID 59368241) has the molecular formula C21H20ClFN2O and a molecular weight of 370.86 g/mol. Its IUPAC name is 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-(4-fluorophenyl)ethanone
PubChem CID59368241
Molecular FormulaC21H20ClFN2O
Molecular Weight370.86 g/mol
Exact Mass370.12
IUPAC Name2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-(4-fluorophenyl)ethanone
SMILESCN1CCc2c(n(CC(=O)c3ccc(F)cc3)c3ccc(Cl)cc23)CC1
InChIInChI=1S/C21H20ClFN2O/c1-24-10-8-17-18-12-15(22)4-7-19(18)25(20(17)9-11-24)13-21(26)14-2-5-16(23)6-3-14/h2-7,12H,8-11,13H2,1H3
InChIKeyITBGHEUTBFOAFI-UHFFFAOYSA-N
XLogP4.35
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.86
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-fluorophenyl)ethanone?
The IUPAC name of 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-(4-fluorophenyl)ethanone (CID 59368241) is 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-(4-fluorophenyl)ethanone is CN1CCc2c(n(CC(=O)c3ccc(F)cc3)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-(4-fluorophenyl)ethanone?
The InChIKey is ITBGHEUTBFOAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O/c1-24-10-8-17-18-12-15(22)4-7-19(18)25(20(17)9-11-24)13-21(26)14-2-5-16(23)6-3-14/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-(4-fluorophenyl)ethanone?
2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-(4-fluorophenyl)ethanone has a molecular weight of 370.86 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 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-(4-fluorophenyl)ethanone is sourced from PubChem (CID 59368241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).