3-bromo-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid

C13H12BrNO2 — CID 900012

IUPAC3-bromo-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid
SMILESO=C(O)c1cc(Br)cc2c3c([nH]c12)CCCC3
InChIInChI=1S/C13H12BrNO2/c14-7-5-9-8-3-1-2-4-11(8)15-12(9)10(6-7)13(16)17/h5-6,15H,1-4H2,(H,16,17)
InChIKeyOWTRPKPXTZOLMN-UHFFFAOYSA-N
MW294.15 g/mol
LogP3.51
Rot. Bonds1

About 3-bromo-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid

3-bromo-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid (PubChem CID 900012) has the molecular formula C13H12BrNO2 and a molecular weight of 294.15 g/mol. Its IUPAC name is 3-bromo-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid.

Molecular Properties

Compound Name3-bromo-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid
PubChem CID900012
Molecular FormulaC13H12BrNO2
Molecular Weight294.15 g/mol
Exact Mass293.01
IUPAC Name3-bromo-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid
SMILESO=C(O)c1cc(Br)cc2c3c([nH]c12)CCCC3
InChIInChI=1S/C13H12BrNO2/c14-7-5-9-8-3-1-2-4-11(8)15-12(9)10(6-7)13(16)17/h5-6,15H,1-4H2,(H,16,17)
InChIKeyOWTRPKPXTZOLMN-UHFFFAOYSA-N
XLogP3.51
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 53.51
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 3-bromo-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid?
The IUPAC name of 3-bromo-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid (CID 900012) is 3-bromo-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid.
What is the SMILES notation for 3-bromo-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid?
The canonical SMILES for 3-bromo-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid is O=C(O)c1cc(Br)cc2c3c([nH]c12)CCCC3.
What is the InChIKey of 3-bromo-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid?
The InChIKey is OWTRPKPXTZOLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2/c14-7-5-9-8-3-1-2-4-11(8)15-12(9)10(6-7)13(16)17/h5-6,15H,1-4H2,(H,16,17).
What are the key properties of 3-bromo-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid?
3-bromo-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid has a molecular weight of 294.15 g/mol, XLogP of 3.51, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid is sourced from PubChem (CID 900012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).