[4-(6-acetyloxy-1,3-diethylindol-2-yl)phenyl] acetate

C22H23NO4 — CID 13408351

IUPAC[4-(6-acetyloxy-1,3-diethylindol-2-yl)phenyl] acetate
SMILESCCc1c(-c2ccc(OC(C)=O)cc2)n(CC)c2cc(OC(C)=O)ccc12
InChIInChI=1S/C22H23NO4/c1-5-19-20-12-11-18(27-15(4)25)13-21(20)23(6-2)22(19)16-7-9-17(10-8-16)26-14(3)24/h7-13H,5-6H2,1-4H3
InChIKeySHWLIZIRXJFSIG-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.74
Rot. Bonds5

About [4-(6-acetyloxy-1,3-diethylindol-2-yl)phenyl] acetate

[4-(6-acetyloxy-1,3-diethylindol-2-yl)phenyl] acetate (PubChem CID 13408351) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is [4-(6-acetyloxy-1,3-diethylindol-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(6-acetyloxy-1,3-diethylindol-2-yl)phenyl] acetate
PubChem CID13408351
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name[4-(6-acetyloxy-1,3-diethylindol-2-yl)phenyl] acetate
SMILESCCc1c(-c2ccc(OC(C)=O)cc2)n(CC)c2cc(OC(C)=O)ccc12
InChIInChI=1S/C22H23NO4/c1-5-19-20-12-11-18(27-15(4)25)13-21(20)23(6-2)22(19)16-7-9-17(10-8-16)26-14(3)24/h7-13H,5-6H2,1-4H3
InChIKeySHWLIZIRXJFSIG-UHFFFAOYSA-N
XLogP4.74
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(6-acetyloxy-1,3-diethylindol-2-yl)phenyl] acetate?
The IUPAC name of [4-(6-acetyloxy-1,3-diethylindol-2-yl)phenyl] acetate (CID 13408351) is [4-(6-acetyloxy-1,3-diethylindol-2-yl)phenyl] acetate.
What is the SMILES notation for [4-(6-acetyloxy-1,3-diethylindol-2-yl)phenyl] acetate?
The canonical SMILES for [4-(6-acetyloxy-1,3-diethylindol-2-yl)phenyl] acetate is CCc1c(-c2ccc(OC(C)=O)cc2)n(CC)c2cc(OC(C)=O)ccc12.
What is the InChIKey of [4-(6-acetyloxy-1,3-diethylindol-2-yl)phenyl] acetate?
The InChIKey is SHWLIZIRXJFSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-5-19-20-12-11-18(27-15(4)25)13-21(20)23(6-2)22(19)16-7-9-17(10-8-16)26-14(3)24/h7-13H,5-6H2,1-4H3.
What are the key properties of [4-(6-acetyloxy-1,3-diethylindol-2-yl)phenyl] acetate?
[4-(6-acetyloxy-1,3-diethylindol-2-yl)phenyl] acetate has a molecular weight of 365.43 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-acetyloxy-1,3-diethylindol-2-yl)phenyl] acetate is sourced from PubChem (CID 13408351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).