8-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C11H11BrN2 — CID 10467319

IUPAC8-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESBrc1cccc2c3c([nH]c12)CNCC3
InChIInChI=1S/C11H11BrN2/c12-9-3-1-2-8-7-4-5-13-6-10(7)14-11(8)9/h1-3,13-14H,4-6H2
InChIKeyQDAJATJOFYZEDN-UHFFFAOYSA-N
MW251.13 g/mol
LogP2.58
Rot. Bonds

About 8-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

8-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 10467319) has the molecular formula C11H11BrN2 and a molecular weight of 251.13 g/mol. Its IUPAC name is 8-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name8-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID10467319
Molecular FormulaC11H11BrN2
Molecular Weight251.13 g/mol
Exact Mass250.01
IUPAC Name8-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESBrc1cccc2c3c([nH]c12)CNCC3
InChIInChI=1S/C11H11BrN2/c12-9-3-1-2-8-7-4-5-13-6-10(7)14-11(8)9/h1-3,13-14H,4-6H2
InChIKeyQDAJATJOFYZEDN-UHFFFAOYSA-N
XLogP2.58
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.13
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 8-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-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 8-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 8-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 10467319) is 8-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 8-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 8-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is Brc1cccc2c3c([nH]c12)CNCC3.
What is the InChIKey of 8-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is QDAJATJOFYZEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2/c12-9-3-1-2-8-7-4-5-13-6-10(7)14-11(8)9/h1-3,13-14H,4-6H2.
What are the key properties of 8-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
8-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 251.13 g/mol, XLogP of 2.58, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 10467319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).