[2-[(2-methylpropan-2-yl)oxy]-1-phenyl-3H-indol-2-yl] butanoate

C22H27NO3 — CID 70819391

IUPAC[2-[(2-methylpropan-2-yl)oxy]-1-phenyl-3H-indol-2-yl] butanoate
SMILESCCCC(=O)OC1(OC(C)(C)C)Cc2ccccc2N1c1ccccc1
InChIInChI=1S/C22H27NO3/c1-5-11-20(24)25-22(26-21(2,3)4)16-17-12-9-10-15-19(17)23(22)18-13-7-6-8-14-18/h6-10,12-15H,5,11,16H2,1-4H3
InChIKeyBGDKCLFDUCQIIH-UHFFFAOYSA-N
MW353.46 g/mol
LogP5.19
Rot. Bonds5

About [2-[(2-methylpropan-2-yl)oxy]-1-phenyl-3H-indol-2-yl] butanoate

[2-[(2-methylpropan-2-yl)oxy]-1-phenyl-3H-indol-2-yl] butanoate (PubChem CID 70819391) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxy]-1-phenyl-3H-indol-2-yl] butanoate.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxy]-1-phenyl-3H-indol-2-yl] butanoate
PubChem CID70819391
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name[2-[(2-methylpropan-2-yl)oxy]-1-phenyl-3H-indol-2-yl] butanoate
SMILESCCCC(=O)OC1(OC(C)(C)C)Cc2ccccc2N1c1ccccc1
InChIInChI=1S/C22H27NO3/c1-5-11-20(24)25-22(26-21(2,3)4)16-17-12-9-10-15-19(17)23(22)18-13-7-6-8-14-18/h6-10,12-15H,5,11,16H2,1-4H3
InChIKeyBGDKCLFDUCQIIH-UHFFFAOYSA-N
XLogP5.19
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.46
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylpropan-2-yl)oxy]-1-phenyl-3H-indol-2-yl] butanoate?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxy]-1-phenyl-3H-indol-2-yl] butanoate (CID 70819391) is [2-[(2-methylpropan-2-yl)oxy]-1-phenyl-3H-indol-2-yl] butanoate.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxy]-1-phenyl-3H-indol-2-yl] butanoate?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxy]-1-phenyl-3H-indol-2-yl] butanoate is CCCC(=O)OC1(OC(C)(C)C)Cc2ccccc2N1c1ccccc1.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxy]-1-phenyl-3H-indol-2-yl] butanoate?
The InChIKey is BGDKCLFDUCQIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-5-11-20(24)25-22(26-21(2,3)4)16-17-12-9-10-15-19(17)23(22)18-13-7-6-8-14-18/h6-10,12-15H,5,11,16H2,1-4H3.
What are the key properties of [2-[(2-methylpropan-2-yl)oxy]-1-phenyl-3H-indol-2-yl] butanoate?
[2-[(2-methylpropan-2-yl)oxy]-1-phenyl-3H-indol-2-yl] butanoate has a molecular weight of 353.46 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxy]-1-phenyl-3H-indol-2-yl] butanoate is sourced from PubChem (CID 70819391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).