2-(9-hexylcarbazole-3-carbonyl)benzoic acid

C26H25NO3 — CID 135031219

IUPAC2-(9-hexylcarbazole-3-carbonyl)benzoic acid
SMILESCCCCCCn1c2ccccc2c2cc(C(=O)c3ccccc3C(=O)O)ccc21
InChIInChI=1S/C26H25NO3/c1-2-3-4-9-16-27-23-13-8-7-10-19(23)22-17-18(14-15-24(22)27)25(28)20-11-5-6-12-21(20)26(29)30/h5-8,10-15,17H,2-4,9,16H2,1H3,(H,29,30)
InChIKeyKTRAZENZJHXVEK-UHFFFAOYSA-N
MW399.49 g/mol
LogP6.30
Rot. Bonds8

About 2-(9-hexylcarbazole-3-carbonyl)benzoic acid

2-(9-hexylcarbazole-3-carbonyl)benzoic acid (PubChem CID 135031219) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-(9-hexylcarbazole-3-carbonyl)benzoic acid.

Molecular Properties

Compound Name2-(9-hexylcarbazole-3-carbonyl)benzoic acid
PubChem CID135031219
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Name2-(9-hexylcarbazole-3-carbonyl)benzoic acid
SMILESCCCCCCn1c2ccccc2c2cc(C(=O)c3ccccc3C(=O)O)ccc21
InChIInChI=1S/C26H25NO3/c1-2-3-4-9-16-27-23-13-8-7-10-19(23)22-17-18(14-15-24(22)27)25(28)20-11-5-6-12-21(20)26(29)30/h5-8,10-15,17H,2-4,9,16H2,1H3,(H,29,30)
InChIKeyKTRAZENZJHXVEK-UHFFFAOYSA-N
XLogP6.30
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(9-hexylcarbazole-3-carbonyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[6-(2-carboxybenzoyl)-9-hexylcarbazole-3-carbonyl]benzoic acid
CID 135031024
(9-pentylcarbazol-3-yl)-phenylmethanone
CID 56651356
benzene;9-octylcarbazole
CID 175067369
[9-(6-bromohexyl)carbazol-3-yl]-phenylmethanone
CID 142738622
9-docosylcarbazole
CID 10528568
9-hexadecylcarbazole
CID 4166588
4-(9-octylcarbazol-3-yl)oxycarbonylbenzoic acid
CID 175213708
1,4-bis(9-butylcarbazol-3-yl)-2,3-dihydroxybutane-1,4-dione
CID 19982347
1-(9-pentylcarbazol-3-yl)-2-piperidin-1-ylethanone
CID 73348033
9-[6-(3,6-dicarboxycarbazol-9-yl)hexyl]carbazole-3,6-dicarboxylic acid
CID 53342508
(9-ethylcarbazol-3-yl)-(2-ethylphenyl)methanone
CID 141364067
(9-dodecylcarbazol-3-yl)methanol
CID 151995019

Frequently Asked Questions

What is the IUPAC name of 2-(9-hexylcarbazole-3-carbonyl)benzoic acid?
The IUPAC name of 2-(9-hexylcarbazole-3-carbonyl)benzoic acid (CID 135031219) is 2-(9-hexylcarbazole-3-carbonyl)benzoic acid.
What is the SMILES notation for 2-(9-hexylcarbazole-3-carbonyl)benzoic acid?
The canonical SMILES for 2-(9-hexylcarbazole-3-carbonyl)benzoic acid is CCCCCCn1c2ccccc2c2cc(C(=O)c3ccccc3C(=O)O)ccc21.
What is the InChIKey of 2-(9-hexylcarbazole-3-carbonyl)benzoic acid?
The InChIKey is KTRAZENZJHXVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO3/c1-2-3-4-9-16-27-23-13-8-7-10-19(23)22-17-18(14-15-24(22)27)25(28)20-11-5-6-12-21(20)26(29)30/h5-8,10-15,17H,2-4,9,16H2,1H3,(H,29,30).
What are the key properties of 2-(9-hexylcarbazole-3-carbonyl)benzoic acid?
2-(9-hexylcarbazole-3-carbonyl)benzoic acid has a molecular weight of 399.49 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-hexylcarbazole-3-carbonyl)benzoic acid is sourced from PubChem (CID 135031219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).