4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid

C21H19NO2 — CID 6623370

IUPAC4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2c(-c3ccccc3)cc3c2CCCC3)cc1
InChIInChI=1S/C21H19NO2/c23-21(24)16-10-12-18(13-11-16)22-19-9-5-4-8-17(19)14-20(22)15-6-2-1-3-7-15/h1-3,6-7,10-14H,4-5,8-9H2,(H,23,24)
InChIKeyKPXKGZSDHYHPFB-UHFFFAOYSA-N
MW317.39 g/mol
LogP4.72
Rot. Bonds3

About 4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid

4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid (PubChem CID 6623370) has the molecular formula C21H19NO2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid
PubChem CID6623370
Molecular FormulaC21H19NO2
Molecular Weight317.39 g/mol
Exact Mass317.14
IUPAC Name4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2c(-c3ccccc3)cc3c2CCCC3)cc1
InChIInChI=1S/C21H19NO2/c23-21(24)16-10-12-18(13-11-16)22-19-9-5-4-8-17(19)14-20(22)15-6-2-1-3-7-15/h1-3,6-7,10-14H,4-5,8-9H2,(H,23,24)
InChIKeyKPXKGZSDHYHPFB-UHFFFAOYSA-N
XLogP4.72
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 54.72
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 4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid?
The IUPAC name of 4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid (CID 6623370) is 4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid.
What is the SMILES notation for 4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid?
The canonical SMILES for 4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid is O=C(O)c1ccc(-n2c(-c3ccccc3)cc3c2CCCC3)cc1.
What is the InChIKey of 4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid?
The InChIKey is KPXKGZSDHYHPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO2/c23-21(24)16-10-12-18(13-11-16)22-19-9-5-4-8-17(19)14-20(22)15-6-2-1-3-7-15/h1-3,6-7,10-14H,4-5,8-9H2,(H,23,24).
What are the key properties of 4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid?
4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid has a molecular weight of 317.39 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzoic acid is sourced from PubChem (CID 6623370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).