(4-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl) benzoate

C22H21NO2 — CID 174625437

IUPAC(4-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl) benzoate
SMILESCC1CCCc2c1cc(-c1ccccc1)n2OC(=O)c1ccccc1
InChIInChI=1S/C22H21NO2/c1-16-9-8-14-20-19(16)15-21(17-10-4-2-5-11-17)23(20)25-22(24)18-12-6-3-7-13-18/h2-7,10-13,15-16H,8-9,14H2,1H3
InChIKeyZBJFCYRCESWZOW-UHFFFAOYSA-N
MW331.42 g/mol
LogP4.86
Rot. Bonds3

About (4-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl) benzoate

(4-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl) benzoate (PubChem CID 174625437) has the molecular formula C22H21NO2 and a molecular weight of 331.42 g/mol. Its IUPAC name is (4-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl) benzoate.

Molecular Properties

Compound Name(4-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl) benzoate
PubChem CID174625437
Molecular FormulaC22H21NO2
Molecular Weight331.42 g/mol
Exact Mass331.16
IUPAC Name(4-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl) benzoate
SMILESCC1CCCc2c1cc(-c1ccccc1)n2OC(=O)c1ccccc1
InChIInChI=1S/C22H21NO2/c1-16-9-8-14-20-19(16)15-21(17-10-4-2-5-11-17)23(20)25-22(24)18-12-6-3-7-13-18/h2-7,10-13,15-16H,8-9,14H2,1H3
InChIKeyZBJFCYRCESWZOW-UHFFFAOYSA-N
XLogP4.86
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl) benzoate?
The IUPAC name of (4-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl) benzoate (CID 174625437) is (4-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl) benzoate.
What is the SMILES notation for (4-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl) benzoate?
The canonical SMILES for (4-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl) benzoate is CC1CCCc2c1cc(-c1ccccc1)n2OC(=O)c1ccccc1.
What is the InChIKey of (4-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl) benzoate?
The InChIKey is ZBJFCYRCESWZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2/c1-16-9-8-14-20-19(16)15-21(17-10-4-2-5-11-17)23(20)25-22(24)18-12-6-3-7-13-18/h2-7,10-13,15-16H,8-9,14H2,1H3.
What are the key properties of (4-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl) benzoate?
(4-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl) benzoate has a molecular weight of 331.42 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl) benzoate is sourced from PubChem (CID 174625437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).