6-[2-(2-fluorophenyl)ethyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole

C21H23FN2 — CID 59368492

IUPAC6-[2-(2-fluorophenyl)ethyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole
SMILESCN1CCc2c(n(CCc3ccccc3F)c3ccccc23)CC1
InChIInChI=1S/C21H23FN2/c1-23-13-11-18-17-7-3-5-9-20(17)24(21(18)12-14-23)15-10-16-6-2-4-8-19(16)22/h2-9H,10-15H2,1H3
InChIKeyAWXGQMBYVGPXAM-UHFFFAOYSA-N
MW322.43 g/mol
LogP4.05
Rot. Bonds3

About 6-[2-(2-fluorophenyl)ethyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole

6-[2-(2-fluorophenyl)ethyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole (PubChem CID 59368492) has the molecular formula C21H23FN2 and a molecular weight of 322.43 g/mol. Its IUPAC name is 6-[2-(2-fluorophenyl)ethyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole.

Molecular Properties

Compound Name6-[2-(2-fluorophenyl)ethyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole
PubChem CID59368492
Molecular FormulaC21H23FN2
Molecular Weight322.43 g/mol
Exact Mass322.18
IUPAC Name6-[2-(2-fluorophenyl)ethyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole
SMILESCN1CCc2c(n(CCc3ccccc3F)c3ccccc23)CC1
InChIInChI=1S/C21H23FN2/c1-23-13-11-18-17-7-3-5-9-20(17)24(21(18)12-14-23)15-10-16-6-2-4-8-19(16)22/h2-9H,10-15H2,1H3
InChIKeyAWXGQMBYVGPXAM-UHFFFAOYSA-N
XLogP4.05
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 6-[2-(2-fluorophenyl)ethyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-fluorophenyl)ethyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The IUPAC name of 6-[2-(2-fluorophenyl)ethyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole (CID 59368492) is 6-[2-(2-fluorophenyl)ethyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole.
What is the SMILES notation for 6-[2-(2-fluorophenyl)ethyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The canonical SMILES for 6-[2-(2-fluorophenyl)ethyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole is CN1CCc2c(n(CCc3ccccc3F)c3ccccc23)CC1.
What is the InChIKey of 6-[2-(2-fluorophenyl)ethyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The InChIKey is AWXGQMBYVGPXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2/c1-23-13-11-18-17-7-3-5-9-20(17)24(21(18)12-14-23)15-10-16-6-2-4-8-19(16)22/h2-9H,10-15H2,1H3.
What are the key properties of 6-[2-(2-fluorophenyl)ethyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
6-[2-(2-fluorophenyl)ethyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole has a molecular weight of 322.43 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-fluorophenyl)ethyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole is sourced from PubChem (CID 59368492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).