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

C20H19NO4 — CID 13408346

IUPAC[4-(6-acetyloxy-1,3-dimethylindol-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2c(C)c3ccc(OC(C)=O)cc3n2C)cc1
InChIInChI=1S/C20H19NO4/c1-12-18-10-9-17(25-14(3)23)11-19(18)21(4)20(12)15-5-7-16(8-6-15)24-13(2)22/h5-11H,1-4H3
InChIKeyGXOGAXLKJWVMNQ-UHFFFAOYSA-N
MW337.38 g/mol
LogP4.00
Rot. Bonds3

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

[4-(6-acetyloxy-1,3-dimethylindol-2-yl)phenyl] acetate (PubChem CID 13408346) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is [4-(6-acetyloxy-1,3-dimethylindol-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(6-acetyloxy-1,3-dimethylindol-2-yl)phenyl] acetate
PubChem CID13408346
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name[4-(6-acetyloxy-1,3-dimethylindol-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2c(C)c3ccc(OC(C)=O)cc3n2C)cc1
InChIInChI=1S/C20H19NO4/c1-12-18-10-9-17(25-14(3)23)11-19(18)21(4)20(12)15-5-7-16(8-6-15)24-13(2)22/h5-11H,1-4H3
InChIKeyGXOGAXLKJWVMNQ-UHFFFAOYSA-N
XLogP4.00
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Bazedoxifene Acetate
CID 154256
Zindoxifene
CID 65645
(3-(2-(diethylamino)ethyl)-1H-indol-4-yl) acetate
CID 24801867
O-Acetylpsilocin
CID 15429212
Duometacin
CID 71912
2,3-Dihydro-7-methoxyfuro[2,3-b]quinoline
CID 608484
1-Ethyl-5-methoxy-2-(4-methoxyphenyl)-3-methylindole
CID 626468
3-methoxy-9-methyl-9H-carbazole
CID 2059429
ethyl 2-[4-(1H-indol-2-yl)phenoxy]acetate
CID 21399406
2-methoxy-9H-carbazole
CID 10797986
2,7-Dimethoxy-9H-carbazole
CID 12339399
4-Acetoxyethylmethyltryptamine
CID 71308138

Frequently Asked Questions

What is the IUPAC name of [4-(6-acetyloxy-1,3-dimethylindol-2-yl)phenyl] acetate?
The IUPAC name of [4-(6-acetyloxy-1,3-dimethylindol-2-yl)phenyl] acetate (CID 13408346) is [4-(6-acetyloxy-1,3-dimethylindol-2-yl)phenyl] acetate.
What is the SMILES notation for [4-(6-acetyloxy-1,3-dimethylindol-2-yl)phenyl] acetate?
The canonical SMILES for [4-(6-acetyloxy-1,3-dimethylindol-2-yl)phenyl] acetate is CC(=O)Oc1ccc(-c2c(C)c3ccc(OC(C)=O)cc3n2C)cc1.
What is the InChIKey of [4-(6-acetyloxy-1,3-dimethylindol-2-yl)phenyl] acetate?
The InChIKey is GXOGAXLKJWVMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-12-18-10-9-17(25-14(3)23)11-19(18)21(4)20(12)15-5-7-16(8-6-15)24-13(2)22/h5-11H,1-4H3.
What are the key properties of [4-(6-acetyloxy-1,3-dimethylindol-2-yl)phenyl] acetate?
[4-(6-acetyloxy-1,3-dimethylindol-2-yl)phenyl] acetate has a molecular weight of 337.38 g/mol, XLogP of 4.00, 3 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-dimethylindol-2-yl)phenyl] acetate is sourced from PubChem (CID 13408346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).