4-bromo-3-fluoro-5,6,7,8-tetrahydro-4H-carbazole-1-carboxylic acid

C13H11BrFNO2 — CID 140823290

IUPAC4-bromo-3-fluoro-5,6,7,8-tetrahydro-4H-carbazole-1-carboxylic acid
SMILESO=C(O)C1=C2N=C3CCCCC3=C2C(Br)C(F)=C1
InChIInChI=1S/C13H11BrFNO2/c14-11-8(15)5-7(13(17)18)12-10(11)6-3-1-2-4-9(6)16-12/h5,11H,1-4H2,(H,17,18)
InChIKeyHYJAQSKSPSOERD-UHFFFAOYSA-N
MW312.14 g/mol
LogP3.28
Rot. Bonds1

About 4-bromo-3-fluoro-5,6,7,8-tetrahydro-4H-carbazole-1-carboxylic acid

4-bromo-3-fluoro-5,6,7,8-tetrahydro-4H-carbazole-1-carboxylic acid (PubChem CID 140823290) has the molecular formula C13H11BrFNO2 and a molecular weight of 312.14 g/mol. Its IUPAC name is 4-bromo-3-fluoro-5,6,7,8-tetrahydro-4H-carbazole-1-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-fluoro-5,6,7,8-tetrahydro-4H-carbazole-1-carboxylic acid
PubChem CID140823290
Molecular FormulaC13H11BrFNO2
Molecular Weight312.14 g/mol
Exact Mass311.00
IUPAC Name4-bromo-3-fluoro-5,6,7,8-tetrahydro-4H-carbazole-1-carboxylic acid
SMILESO=C(O)C1=C2N=C3CCCCC3=C2C(Br)C(F)=C1
InChIInChI=1S/C13H11BrFNO2/c14-11-8(15)5-7(13(17)18)12-10(11)6-3-1-2-4-9(6)16-12/h5,11H,1-4H2,(H,17,18)
InChIKeyHYJAQSKSPSOERD-UHFFFAOYSA-N
XLogP3.28
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.14
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluoro-5,6,7,8-tetrahydro-4H-carbazole-1-carboxylic acid?
The IUPAC name of 4-bromo-3-fluoro-5,6,7,8-tetrahydro-4H-carbazole-1-carboxylic acid (CID 140823290) is 4-bromo-3-fluoro-5,6,7,8-tetrahydro-4H-carbazole-1-carboxylic acid.
What is the SMILES notation for 4-bromo-3-fluoro-5,6,7,8-tetrahydro-4H-carbazole-1-carboxylic acid?
The canonical SMILES for 4-bromo-3-fluoro-5,6,7,8-tetrahydro-4H-carbazole-1-carboxylic acid is O=C(O)C1=C2N=C3CCCCC3=C2C(Br)C(F)=C1.
What is the InChIKey of 4-bromo-3-fluoro-5,6,7,8-tetrahydro-4H-carbazole-1-carboxylic acid?
The InChIKey is HYJAQSKSPSOERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNO2/c14-11-8(15)5-7(13(17)18)12-10(11)6-3-1-2-4-9(6)16-12/h5,11H,1-4H2,(H,17,18).
What are the key properties of 4-bromo-3-fluoro-5,6,7,8-tetrahydro-4H-carbazole-1-carboxylic acid?
4-bromo-3-fluoro-5,6,7,8-tetrahydro-4H-carbazole-1-carboxylic acid has a molecular weight of 312.14 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-fluoro-5,6,7,8-tetrahydro-4H-carbazole-1-carboxylic acid is sourced from PubChem (CID 140823290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).