6-bromo-4,9-dihydro-3H-pyrido[3,4-b]indole

C11H9BrN2 — CID 42281505

IUPAC6-bromo-4,9-dihydro-3H-pyrido[3,4-b]indole
SMILESBrc1ccc2[nH]c3c(c2c1)CCN=C3
InChIInChI=1S/C11H9BrN2/c12-7-1-2-10-9(5-7)8-3-4-13-6-11(8)14-10/h1-2,5-6,14H,3-4H2
InChIKeyPAHAIWFYCZHWKN-UHFFFAOYSA-N
MW249.11 g/mol
LogP2.91
Rot. Bonds

About 6-bromo-4,9-dihydro-3H-pyrido[3,4-b]indole

6-bromo-4,9-dihydro-3H-pyrido[3,4-b]indole (PubChem CID 42281505) has the molecular formula C11H9BrN2 and a molecular weight of 249.11 g/mol. Its IUPAC name is 6-bromo-4,9-dihydro-3H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name6-bromo-4,9-dihydro-3H-pyrido[3,4-b]indole
PubChem CID42281505
Molecular FormulaC11H9BrN2
Molecular Weight249.11 g/mol
Exact Mass247.99
IUPAC Name6-bromo-4,9-dihydro-3H-pyrido[3,4-b]indole
SMILESBrc1ccc2[nH]c3c(c2c1)CCN=C3
InChIInChI=1S/C11H9BrN2/c12-7-1-2-10-9(5-7)8-3-4-13-6-11(8)14-10/h1-2,5-6,14H,3-4H2
InChIKeyPAHAIWFYCZHWKN-UHFFFAOYSA-N
XLogP2.91
TPSA28.15 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.11
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4,9-dihydro-3H-pyrido[3,4-b]indole?
The IUPAC name of 6-bromo-4,9-dihydro-3H-pyrido[3,4-b]indole (CID 42281505) is 6-bromo-4,9-dihydro-3H-pyrido[3,4-b]indole.
What is the SMILES notation for 6-bromo-4,9-dihydro-3H-pyrido[3,4-b]indole?
The canonical SMILES for 6-bromo-4,9-dihydro-3H-pyrido[3,4-b]indole is Brc1ccc2[nH]c3c(c2c1)CCN=C3.
What is the InChIKey of 6-bromo-4,9-dihydro-3H-pyrido[3,4-b]indole?
The InChIKey is PAHAIWFYCZHWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2/c12-7-1-2-10-9(5-7)8-3-4-13-6-11(8)14-10/h1-2,5-6,14H,3-4H2.
What are the key properties of 6-bromo-4,9-dihydro-3H-pyrido[3,4-b]indole?
6-bromo-4,9-dihydro-3H-pyrido[3,4-b]indole has a molecular weight of 249.11 g/mol, XLogP of 2.91, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4,9-dihydro-3H-pyrido[3,4-b]indole is sourced from PubChem (CID 42281505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).