[4-(6-acetyloxy-1-ethyl-3-methylindol-2-yl)phenyl] acetate

C21H21NO4 — CID 13408347

IUPAC[4-(6-acetyloxy-1-ethyl-3-methylindol-2-yl)phenyl] acetate
SMILESCCn1c(-c2ccc(OC(C)=O)cc2)c(C)c2ccc(OC(C)=O)cc21
InChIInChI=1S/C21H21NO4/c1-5-22-20-12-18(26-15(4)24)10-11-19(20)13(2)21(22)16-6-8-17(9-7-16)25-14(3)23/h6-12H,5H2,1-4H3
InChIKeyLFUCYZVCBPQJNY-UHFFFAOYSA-N
MW351.40 g/mol
LogP4.49
Rot. Bonds4

About [4-(6-acetyloxy-1-ethyl-3-methylindol-2-yl)phenyl] acetate

[4-(6-acetyloxy-1-ethyl-3-methylindol-2-yl)phenyl] acetate (PubChem CID 13408347) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is [4-(6-acetyloxy-1-ethyl-3-methylindol-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(6-acetyloxy-1-ethyl-3-methylindol-2-yl)phenyl] acetate
PubChem CID13408347
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name[4-(6-acetyloxy-1-ethyl-3-methylindol-2-yl)phenyl] acetate
SMILESCCn1c(-c2ccc(OC(C)=O)cc2)c(C)c2ccc(OC(C)=O)cc21
InChIInChI=1S/C21H21NO4/c1-5-22-20-12-18(26-15(4)24)10-11-19(20)13(2)21(22)16-6-8-17(9-7-16)25-14(3)23/h6-12H,5H2,1-4H3
InChIKeyLFUCYZVCBPQJNY-UHFFFAOYSA-N
XLogP4.49
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.49
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-ethyl-3-methylindol-2-yl)phenyl] acetate?
The IUPAC name of [4-(6-acetyloxy-1-ethyl-3-methylindol-2-yl)phenyl] acetate (CID 13408347) is [4-(6-acetyloxy-1-ethyl-3-methylindol-2-yl)phenyl] acetate.
What is the SMILES notation for [4-(6-acetyloxy-1-ethyl-3-methylindol-2-yl)phenyl] acetate?
The canonical SMILES for [4-(6-acetyloxy-1-ethyl-3-methylindol-2-yl)phenyl] acetate is CCn1c(-c2ccc(OC(C)=O)cc2)c(C)c2ccc(OC(C)=O)cc21.
What is the InChIKey of [4-(6-acetyloxy-1-ethyl-3-methylindol-2-yl)phenyl] acetate?
The InChIKey is LFUCYZVCBPQJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-5-22-20-12-18(26-15(4)24)10-11-19(20)13(2)21(22)16-6-8-17(9-7-16)25-14(3)23/h6-12H,5H2,1-4H3.
What are the key properties of [4-(6-acetyloxy-1-ethyl-3-methylindol-2-yl)phenyl] acetate?
[4-(6-acetyloxy-1-ethyl-3-methylindol-2-yl)phenyl] acetate has a molecular weight of 351.40 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-acetyloxy-1-ethyl-3-methylindol-2-yl)phenyl] acetate is sourced from PubChem (CID 13408347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).