3-(3-bromo-1H-indol-2-yl)-1-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide

C23H23Br2N3O — CID 163409417

IUPAC3-(3-bromo-1H-indol-2-yl)-1-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide
SMILESCOc1ccccc1-[n+]1cc(-c2[nH]c3ccccc3c2Br)n2c1CCCCC2.[Br-]
InChIInChI=1S/C23H23BrN3O.BrH/c1-28-20-12-7-6-11-18(20)27-15-19(26-14-8-2-3-13-21(26)27)23-22(24)16-9-4-5-10-17(16)25-23;/h4-7,9-12,15,25H,2-3,8,13-14H2,1H3;1H/q+1;/p-1
InChIKeyZTLAGYVGOXIEHQ-UHFFFAOYSA-M
MW517.27 g/mol
LogP2.41
Rot. Bonds3

About 3-(3-bromo-1H-indol-2-yl)-1-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide

3-(3-bromo-1H-indol-2-yl)-1-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide (PubChem CID 163409417) has the molecular formula C23H23Br2N3O and a molecular weight of 517.27 g/mol. Its IUPAC name is 3-(3-bromo-1H-indol-2-yl)-1-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide.

Molecular Properties

Compound Name3-(3-bromo-1H-indol-2-yl)-1-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide
PubChem CID163409417
Molecular FormulaC23H23Br2N3O
Molecular Weight517.27 g/mol
Exact Mass515.02
IUPAC Name3-(3-bromo-1H-indol-2-yl)-1-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide
SMILESCOc1ccccc1-[n+]1cc(-c2[nH]c3ccccc3c2Br)n2c1CCCCC2.[Br-]
InChIInChI=1S/C23H23BrN3O.BrH/c1-28-20-12-7-6-11-18(20)27-15-19(26-14-8-2-3-13-21(26)27)23-22(24)16-9-4-5-10-17(16)25-23;/h4-7,9-12,15,25H,2-3,8,13-14H2,1H3;1H/q+1;/p-1
InChIKeyZTLAGYVGOXIEHQ-UHFFFAOYSA-M
XLogP2.41
TPSA33.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.27
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-(3-bromo-1H-indol-2-yl)-1-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide 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 3-(3-bromo-1H-indol-2-yl)-1-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide?
The IUPAC name of 3-(3-bromo-1H-indol-2-yl)-1-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide (CID 163409417) is 3-(3-bromo-1H-indol-2-yl)-1-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide.
What is the SMILES notation for 3-(3-bromo-1H-indol-2-yl)-1-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide?
The canonical SMILES for 3-(3-bromo-1H-indol-2-yl)-1-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide is COc1ccccc1-[n+]1cc(-c2[nH]c3ccccc3c2Br)n2c1CCCCC2.[Br-].
What is the InChIKey of 3-(3-bromo-1H-indol-2-yl)-1-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide?
The InChIKey is ZTLAGYVGOXIEHQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H23BrN3O.BrH/c1-28-20-12-7-6-11-18(20)27-15-19(26-14-8-2-3-13-21(26)27)23-22(24)16-9-4-5-10-17(16)25-23;/h4-7,9-12,15,25H,2-3,8,13-14H2,1H3;1H/q+1;/p-1.
What are the key properties of 3-(3-bromo-1H-indol-2-yl)-1-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide?
3-(3-bromo-1H-indol-2-yl)-1-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide has a molecular weight of 517.27 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-1H-indol-2-yl)-1-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide is sourced from PubChem (CID 163409417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).