6-bromo-8-methyl-2,3,4,9-tetrahydrocarbazol-1-one

C13H12BrNO — CID 104508949

IUPAC6-bromo-8-methyl-2,3,4,9-tetrahydrocarbazol-1-one
SMILESCc1cc(Br)cc2c3c([nH]c12)C(=O)CCC3
InChIInChI=1S/C13H12BrNO/c1-7-5-8(14)6-10-9-3-2-4-11(16)13(9)15-12(7)10/h5-6,15H,2-4H2,1H3
InChIKeyHAQOJSLARAALOY-UHFFFAOYSA-N
MW278.15 g/mol
LogP3.76
Rot. Bonds

About 6-bromo-8-methyl-2,3,4,9-tetrahydrocarbazol-1-one

6-bromo-8-methyl-2,3,4,9-tetrahydrocarbazol-1-one (PubChem CID 104508949) has the molecular formula C13H12BrNO and a molecular weight of 278.15 g/mol. Its IUPAC name is 6-bromo-8-methyl-2,3,4,9-tetrahydrocarbazol-1-one.

Molecular Properties

Compound Name6-bromo-8-methyl-2,3,4,9-tetrahydrocarbazol-1-one
PubChem CID104508949
Molecular FormulaC13H12BrNO
Molecular Weight278.15 g/mol
Exact Mass277.01
IUPAC Name6-bromo-8-methyl-2,3,4,9-tetrahydrocarbazol-1-one
SMILESCc1cc(Br)cc2c3c([nH]c12)C(=O)CCC3
InChIInChI=1S/C13H12BrNO/c1-7-5-8(14)6-10-9-3-2-4-11(16)13(9)15-12(7)10/h5-6,15H,2-4H2,1H3
InChIKeyHAQOJSLARAALOY-UHFFFAOYSA-N
XLogP3.76
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.15
LogP ≤ 53.76
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-8-methyl-2,3,4,9-tetrahydrocarbazol-1-one?
The IUPAC name of 6-bromo-8-methyl-2,3,4,9-tetrahydrocarbazol-1-one (CID 104508949) is 6-bromo-8-methyl-2,3,4,9-tetrahydrocarbazol-1-one.
What is the SMILES notation for 6-bromo-8-methyl-2,3,4,9-tetrahydrocarbazol-1-one?
The canonical SMILES for 6-bromo-8-methyl-2,3,4,9-tetrahydrocarbazol-1-one is Cc1cc(Br)cc2c3c([nH]c12)C(=O)CCC3.
What is the InChIKey of 6-bromo-8-methyl-2,3,4,9-tetrahydrocarbazol-1-one?
The InChIKey is HAQOJSLARAALOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO/c1-7-5-8(14)6-10-9-3-2-4-11(16)13(9)15-12(7)10/h5-6,15H,2-4H2,1H3.
What are the key properties of 6-bromo-8-methyl-2,3,4,9-tetrahydrocarbazol-1-one?
6-bromo-8-methyl-2,3,4,9-tetrahydrocarbazol-1-one has a molecular weight of 278.15 g/mol, XLogP of 3.76, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-methyl-2,3,4,9-tetrahydrocarbazol-1-one is sourced from PubChem (CID 104508949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).