methyl 2-[[1-[2-(3,3-diphenylpropoxy)ethyl]-2,3-dihydroindol-4-yl]oxy]acetate

C28H31NO4 — CID 54229719

IUPACmethyl 2-[[1-[2-(3,3-diphenylpropoxy)ethyl]-2,3-dihydroindol-4-yl]oxy]acetate
SMILESCOC(=O)COc1cccc2c1CCN2CCOCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H31NO4/c1-31-28(30)21-33-27-14-8-13-26-25(27)15-17-29(26)18-20-32-19-16-24(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,24H,15-21H2,1H3
InChIKeyQIJRINHGAFQJKF-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.84
Rot. Bonds11

About methyl 2-[[1-[2-(3,3-diphenylpropoxy)ethyl]-2,3-dihydroindol-4-yl]oxy]acetate

methyl 2-[[1-[2-(3,3-diphenylpropoxy)ethyl]-2,3-dihydroindol-4-yl]oxy]acetate (PubChem CID 54229719) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is methyl 2-[[1-[2-(3,3-diphenylpropoxy)ethyl]-2,3-dihydroindol-4-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[1-[2-(3,3-diphenylpropoxy)ethyl]-2,3-dihydroindol-4-yl]oxy]acetate
PubChem CID54229719
Molecular FormulaC28H31NO4
Molecular Weight445.56 g/mol
Exact Mass445.23
IUPAC Namemethyl 2-[[1-[2-(3,3-diphenylpropoxy)ethyl]-2,3-dihydroindol-4-yl]oxy]acetate
SMILESCOC(=O)COc1cccc2c1CCN2CCOCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H31NO4/c1-31-28(30)21-33-27-14-8-13-26-25(27)15-17-29(26)18-20-32-19-16-24(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,24H,15-21H2,1H3
InChIKeyQIJRINHGAFQJKF-UHFFFAOYSA-N
XLogP4.84
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[2-(3,3-diphenylpropoxy)ethyl]-2,3-dihydroindol-4-yl]oxy]acetate?
The IUPAC name of methyl 2-[[1-[2-(3,3-diphenylpropoxy)ethyl]-2,3-dihydroindol-4-yl]oxy]acetate (CID 54229719) is methyl 2-[[1-[2-(3,3-diphenylpropoxy)ethyl]-2,3-dihydroindol-4-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[1-[2-(3,3-diphenylpropoxy)ethyl]-2,3-dihydroindol-4-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[1-[2-(3,3-diphenylpropoxy)ethyl]-2,3-dihydroindol-4-yl]oxy]acetate is COC(=O)COc1cccc2c1CCN2CCOCCC(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-[[1-[2-(3,3-diphenylpropoxy)ethyl]-2,3-dihydroindol-4-yl]oxy]acetate?
The InChIKey is QIJRINHGAFQJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO4/c1-31-28(30)21-33-27-14-8-13-26-25(27)15-17-29(26)18-20-32-19-16-24(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,24H,15-21H2,1H3.
What are the key properties of methyl 2-[[1-[2-(3,3-diphenylpropoxy)ethyl]-2,3-dihydroindol-4-yl]oxy]acetate?
methyl 2-[[1-[2-(3,3-diphenylpropoxy)ethyl]-2,3-dihydroindol-4-yl]oxy]acetate has a molecular weight of 445.56 g/mol, XLogP of 4.84, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[2-(3,3-diphenylpropoxy)ethyl]-2,3-dihydroindol-4-yl]oxy]acetate is sourced from PubChem (CID 54229719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).