3-[2-(4-fluorophenyl)-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid

C26H28FNO2 — CID 59214724

IUPAC3-[2-(4-fluorophenyl)-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid
SMILESCCC(C)(C)C1CCc2c(cc(-c3ccc(F)cc3)n2-c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C26H28FNO2/c1-4-26(2,3)20-10-13-23-19(14-20)16-24(17-8-11-21(27)12-9-17)28(23)22-7-5-6-18(15-22)25(29)30/h5-9,11-12,15-16,20H,4,10,13-14H2,1-3H3,(H,29,30)
InChIKeyWQCPMHWVFZBJLM-UHFFFAOYSA-N
MW405.51 g/mol
LogP6.52
Rot. Bonds5

About 3-[2-(4-fluorophenyl)-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid

3-[2-(4-fluorophenyl)-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid (PubChem CID 59214724) has the molecular formula C26H28FNO2 and a molecular weight of 405.51 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid
PubChem CID59214724
Molecular FormulaC26H28FNO2
Molecular Weight405.51 g/mol
Exact Mass405.21
IUPAC Name3-[2-(4-fluorophenyl)-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid
SMILESCCC(C)(C)C1CCc2c(cc(-c3ccc(F)cc3)n2-c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C26H28FNO2/c1-4-26(2,3)20-10-13-23-19(14-20)16-24(17-8-11-21(27)12-9-17)28(23)22-7-5-6-18(15-22)25(29)30/h5-9,11-12,15-16,20H,4,10,13-14H2,1-3H3,(H,29,30)
InChIKeyWQCPMHWVFZBJLM-UHFFFAOYSA-N
XLogP6.52
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.51
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid?
The IUPAC name of 3-[2-(4-fluorophenyl)-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid (CID 59214724) is 3-[2-(4-fluorophenyl)-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-(4-fluorophenyl)-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-(4-fluorophenyl)-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid is CCC(C)(C)C1CCc2c(cc(-c3ccc(F)cc3)n2-c2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[2-(4-fluorophenyl)-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid?
The InChIKey is WQCPMHWVFZBJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO2/c1-4-26(2,3)20-10-13-23-19(14-20)16-24(17-8-11-21(27)12-9-17)28(23)22-7-5-6-18(15-22)25(29)30/h5-9,11-12,15-16,20H,4,10,13-14H2,1-3H3,(H,29,30).
What are the key properties of 3-[2-(4-fluorophenyl)-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid?
3-[2-(4-fluorophenyl)-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid has a molecular weight of 405.51 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid is sourced from PubChem (CID 59214724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).