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

C11H11BrN2 — CID 10037784

IUPAC7-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESBrc1ccc2c3c([nH]c2c1)CNCC3
InChIInChI=1S/C11H11BrN2/c12-7-1-2-8-9-3-4-13-6-11(9)14-10(8)5-7/h1-2,5,13-14H,3-4,6H2
InChIKeyXAHAQVIJZAMMLO-UHFFFAOYSA-N
MW251.13 g/mol
LogP2.58
Rot. Bonds

About 7-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

7-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 10037784) has the molecular formula C11H11BrN2 and a molecular weight of 251.13 g/mol. Its IUPAC name is 7-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name7-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID10037784
Molecular FormulaC11H11BrN2
Molecular Weight251.13 g/mol
Exact Mass250.01
IUPAC Name7-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESBrc1ccc2c3c([nH]c2c1)CNCC3
InChIInChI=1S/C11H11BrN2/c12-7-1-2-8-9-3-4-13-6-11(9)14-10(8)5-7/h1-2,5,13-14H,3-4,6H2
InChIKeyXAHAQVIJZAMMLO-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'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 7-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 10037784) is 7-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 7-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 7-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is Brc1ccc2c3c([nH]c2c1)CNCC3.
What is the InChIKey of 7-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is XAHAQVIJZAMMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2/c12-7-1-2-8-9-3-4-13-6-11(9)14-10(8)5-7/h1-2,5,13-14H,3-4,6H2.
What are the key properties of 7-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
7-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 7-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 10037784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).