9-hexylcarbazole-3-carboxylic acid

C19H21NO2 — CID 4125738

IUPAC9-hexylcarbazole-3-carboxylic acid
SMILESCCCCCCn1c2ccccc2c2cc(C(=O)O)ccc21
InChIInChI=1S/C19H21NO2/c1-2-3-4-7-12-20-17-9-6-5-8-15(17)16-13-14(19(21)22)10-11-18(16)20/h5-6,8-11,13H,2-4,7,12H2,1H3,(H,21,22)
InChIKeyHCKPYIQOGMUFKU-UHFFFAOYSA-N
MW295.38 g/mol
LogP5.07
Rot. Bonds6

About 9-hexylcarbazole-3-carboxylic acid

9-hexylcarbazole-3-carboxylic acid (PubChem CID 4125738) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 9-hexylcarbazole-3-carboxylic acid.

Molecular Properties

Compound Name9-hexylcarbazole-3-carboxylic acid
PubChem CID4125738
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name9-hexylcarbazole-3-carboxylic acid
SMILESCCCCCCn1c2ccccc2c2cc(C(=O)O)ccc21
InChIInChI=1S/C19H21NO2/c1-2-3-4-7-12-20-17-9-6-5-8-15(17)16-13-14(19(21)22)10-11-18(16)20/h5-6,8-11,13H,2-4,7,12H2,1H3,(H,21,22)
InChIKeyHCKPYIQOGMUFKU-UHFFFAOYSA-N
XLogP5.07
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.38
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-hexylcarbazole-3-carboxylic acid?
The IUPAC name of 9-hexylcarbazole-3-carboxylic acid (CID 4125738) is 9-hexylcarbazole-3-carboxylic acid.
What is the SMILES notation for 9-hexylcarbazole-3-carboxylic acid?
The canonical SMILES for 9-hexylcarbazole-3-carboxylic acid is CCCCCCn1c2ccccc2c2cc(C(=O)O)ccc21.
What is the InChIKey of 9-hexylcarbazole-3-carboxylic acid?
The InChIKey is HCKPYIQOGMUFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2/c1-2-3-4-7-12-20-17-9-6-5-8-15(17)16-13-14(19(21)22)10-11-18(16)20/h5-6,8-11,13H,2-4,7,12H2,1H3,(H,21,22).
What are the key properties of 9-hexylcarbazole-3-carboxylic acid?
9-hexylcarbazole-3-carboxylic acid has a molecular weight of 295.38 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hexylcarbazole-3-carboxylic acid is sourced from PubChem (CID 4125738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).