8-bromo-1-[(3,4-dimethoxyphenyl)methyl]-7-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride

C21H24BrClN2O2 — CID 18702244

About 8-bromo-1-[(3,4-dimethoxyphenyl)methyl]-7-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride

8-bromo-1-[(3,4-dimethoxyphenyl)methyl]-7-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride (PubChem CID 18702244) has the molecular formula C21H24BrClN2O2 and a molecular weight of 451.79 g/mol. Its IUPAC name is 8-bromo-1-[(3,4-dimethoxyphenyl)methyl]-7-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride.

Molecular Properties

• Compound Name: 8-bromo-1-[(3,4-dimethoxyphenyl)methyl]-7-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
• PubChem CID: 18702244
• Molecular Formula: C21H24BrClN2O2
• Molecular Weight: 451.79 g/mol
• Exact Mass: 450.07
• IUPAC Name: 8-bromo-1-[(3,4-dimethoxyphenyl)methyl]-7-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
• SMILES: COc1ccc(CC2NCCc3c2[nH]c2c(Br)c(C)ccc32)cc1OC.Cl
• InChI: InChI=1S/C21H23BrN2O2.ClH/c1-12-4-6-14-15-8-9-23-16(20(15)24-21(14)19(12)22)10-13-5-7-17(25-2)18(11-13)26-3;/h4-7,11,16,23-24H,8-10H2,1-3H3;1H
• InChIKey: CTKJGXKUWQMBMX-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 46.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.79
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-[(3,4-dimethoxyphenyl)methyl]-7-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride?

The IUPAC name of 8-bromo-1-[(3,4-dimethoxyphenyl)methyl]-7-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride (CID 18702244) is 8-bromo-1-[(3,4-dimethoxyphenyl)methyl]-7-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride.

What is the SMILES notation for 8-bromo-1-[(3,4-dimethoxyphenyl)methyl]-7-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride?

The canonical SMILES for 8-bromo-1-[(3,4-dimethoxyphenyl)methyl]-7-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride is COc1ccc(CC2NCCc3c2[nH]c2c(Br)c(C)ccc32)cc1OC.Cl.

What is the InChIKey of 8-bromo-1-[(3,4-dimethoxyphenyl)methyl]-7-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride?

The InChIKey is CTKJGXKUWQMBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O2.ClH/c1-12-4-6-14-15-8-9-23-16(20(15)24-21(14)19(12)22)10-13-5-7-17(25-2)18(11-13)26-3;/h4-7,11,16,23-24H,8-10H2,1-3H3;1H.

What are the key properties of 8-bromo-1-[(3,4-dimethoxyphenyl)methyl]-7-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride?

8-bromo-1-[(3,4-dimethoxyphenyl)methyl]-7-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride has a molecular weight of 451.79 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-1-[(3,4-dimethoxyphenyl)methyl]-7-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride is sourced from PubChem (CID 18702244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).