6-[3-(4-bromophenoxy)propyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole

C21H23BrN2O — CID 91485829

IUPAC6-[3-(4-bromophenoxy)propyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
SMILESBrc1ccc(OCCCn2c3c(c4ccccc42)CCNCC3)cc1
InChIInChI=1S/C21H23BrN2O/c22-16-6-8-17(9-7-16)25-15-3-14-24-20-5-2-1-4-18(20)19-10-12-23-13-11-21(19)24/h1-2,4-9,23H,3,10-15H2
InChIKeyOTKLINTVNFQYSH-UHFFFAOYSA-N
MW399.33 g/mol
LogP4.56
Rot. Bonds5

About 6-[3-(4-bromophenoxy)propyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole

6-[3-(4-bromophenoxy)propyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole (PubChem CID 91485829) has the molecular formula C21H23BrN2O and a molecular weight of 399.33 g/mol. Its IUPAC name is 6-[3-(4-bromophenoxy)propyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole.

Molecular Properties

Compound Name6-[3-(4-bromophenoxy)propyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
PubChem CID91485829
Molecular FormulaC21H23BrN2O
Molecular Weight399.33 g/mol
Exact Mass398.10
IUPAC Name6-[3-(4-bromophenoxy)propyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
SMILESBrc1ccc(OCCCn2c3c(c4ccccc42)CCNCC3)cc1
InChIInChI=1S/C21H23BrN2O/c22-16-6-8-17(9-7-16)25-15-3-14-24-20-5-2-1-4-18(20)19-10-12-23-13-11-21(19)24/h1-2,4-9,23H,3,10-15H2
InChIKeyOTKLINTVNFQYSH-UHFFFAOYSA-N
XLogP4.56
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[3-(4-bromophenoxy)propyl]-2,3,4,5-tetrahydro-1H-azepino[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-[3-(4-bromophenoxy)propyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
The IUPAC name of 6-[3-(4-bromophenoxy)propyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole (CID 91485829) is 6-[3-(4-bromophenoxy)propyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole.
What is the SMILES notation for 6-[3-(4-bromophenoxy)propyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
The canonical SMILES for 6-[3-(4-bromophenoxy)propyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole is Brc1ccc(OCCCn2c3c(c4ccccc42)CCNCC3)cc1.
What is the InChIKey of 6-[3-(4-bromophenoxy)propyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
The InChIKey is OTKLINTVNFQYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O/c22-16-6-8-17(9-7-16)25-15-3-14-24-20-5-2-1-4-18(20)19-10-12-23-13-11-21(19)24/h1-2,4-9,23H,3,10-15H2.
What are the key properties of 6-[3-(4-bromophenoxy)propyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
6-[3-(4-bromophenoxy)propyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole has a molecular weight of 399.33 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-bromophenoxy)propyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole is sourced from PubChem (CID 91485829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).