6-bromo-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one

C11H9BrN2O — CID 905008

IUPAC6-bromo-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one
SMILESO=C1NCCc2c1[nH]c1ccc(Br)cc21
InChIInChI=1S/C11H9BrN2O/c12-6-1-2-9-8(5-6)7-3-4-13-11(15)10(7)14-9/h1-2,5,14H,3-4H2,(H,13,15)
InChIKeyPRAZBPXVGIVRCS-UHFFFAOYSA-N
MW265.11 g/mol
LogP2.22
Rot. Bonds

About 6-bromo-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one

6-bromo-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one (PubChem CID 905008) has the molecular formula C11H9BrN2O and a molecular weight of 265.11 g/mol. Its IUPAC name is 6-bromo-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one.

Molecular Properties

Compound Name6-bromo-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one
PubChem CID905008
Molecular FormulaC11H9BrN2O
Molecular Weight265.11 g/mol
Exact Mass263.99
IUPAC Name6-bromo-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one
SMILESO=C1NCCc2c1[nH]c1ccc(Br)cc21
InChIInChI=1S/C11H9BrN2O/c12-6-1-2-9-8(5-6)7-3-4-13-11(15)10(7)14-9/h1-2,5,14H,3-4H2,(H,13,15)
InChIKeyPRAZBPXVGIVRCS-UHFFFAOYSA-N
XLogP2.22
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.11
LogP ≤ 52.22
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 6-bromo-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one?
The IUPAC name of 6-bromo-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one (CID 905008) is 6-bromo-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one.
What is the SMILES notation for 6-bromo-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one?
The canonical SMILES for 6-bromo-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one is O=C1NCCc2c1[nH]c1ccc(Br)cc21.
What is the InChIKey of 6-bromo-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one?
The InChIKey is PRAZBPXVGIVRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O/c12-6-1-2-9-8(5-6)7-3-4-13-11(15)10(7)14-9/h1-2,5,14H,3-4H2,(H,13,15).
What are the key properties of 6-bromo-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one?
6-bromo-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one has a molecular weight of 265.11 g/mol, XLogP of 2.22, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one is sourced from PubChem (CID 905008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).