[7-(4-acetyloxy-1H-indol-7-yl)-1H-indol-4-yl] acetate

C20H16N2O4 — CID 14531809

IUPAC[7-(4-acetyloxy-1H-indol-7-yl)-1H-indol-4-yl] acetate
SMILESCC(=O)Oc1ccc(-c2ccc(OC(C)=O)c3cc[nH]c23)c2[nH]ccc12
InChIInChI=1S/C20H16N2O4/c1-11(23)25-17-5-3-13(19-15(17)7-9-21-19)14-4-6-18(26-12(2)24)16-8-10-22-20(14)16/h3-10,21-22H,1-2H3
InChIKeyOCUDWISDAPWPTQ-UHFFFAOYSA-N
MW348.36 g/mol
LogP4.17
Rot. Bonds3

About [7-(4-acetyloxy-1H-indol-7-yl)-1H-indol-4-yl] acetate

[7-(4-acetyloxy-1H-indol-7-yl)-1H-indol-4-yl] acetate (PubChem CID 14531809) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is [7-(4-acetyloxy-1H-indol-7-yl)-1H-indol-4-yl] acetate.

Molecular Properties

Compound Name[7-(4-acetyloxy-1H-indol-7-yl)-1H-indol-4-yl] acetate
PubChem CID14531809
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Name[7-(4-acetyloxy-1H-indol-7-yl)-1H-indol-4-yl] acetate
SMILESCC(=O)Oc1ccc(-c2ccc(OC(C)=O)c3cc[nH]c23)c2[nH]ccc12
InChIInChI=1S/C20H16N2O4/c1-11(23)25-17-5-3-13(19-15(17)7-9-21-19)14-4-6-18(26-12(2)24)16-8-10-22-20(14)16/h3-10,21-22H,1-2H3
InChIKeyOCUDWISDAPWPTQ-UHFFFAOYSA-N
XLogP4.17
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(7-hydroxy-1H-indol-3-yl) acetate
CID 174769311
(7-bromo-5-fluoro-1H-indol-4-yl) acetate
CID 170790781
(2,4-dimethoxy-3-methylphenyl) acetate
CID 10899866
[4-(3-acetyloxynaphthalen-1-yl)naphthalen-1-yl] acetate
CID 123134091
(6,7-diiodo-1H-indol-3-yl) acetate
CID 150928331
(8-acetyloxyquinoxalin-5-yl) acetate
CID 119081746
(4-formyl-2,3-dimethylphenyl) acetate
CID 88936009
(5-acetyloxy-1-methylnaphthalen-2-yl) acetate
CID 68947092
(2-acetyloxy-3-iodo-4-methoxyphenyl) acetate
CID 66651996
methyl 7-methoxy-1H-indole-4-carboxylate
CID 11020003
(2,3-diethoxyphenyl) acetate
CID 19833387
(2-acetyloxy-3,4-diethylphenyl) acetate
CID 18540629

Frequently Asked Questions

What is the IUPAC name of [7-(4-acetyloxy-1H-indol-7-yl)-1H-indol-4-yl] acetate?
The IUPAC name of [7-(4-acetyloxy-1H-indol-7-yl)-1H-indol-4-yl] acetate (CID 14531809) is [7-(4-acetyloxy-1H-indol-7-yl)-1H-indol-4-yl] acetate.
What is the SMILES notation for [7-(4-acetyloxy-1H-indol-7-yl)-1H-indol-4-yl] acetate?
The canonical SMILES for [7-(4-acetyloxy-1H-indol-7-yl)-1H-indol-4-yl] acetate is CC(=O)Oc1ccc(-c2ccc(OC(C)=O)c3cc[nH]c23)c2[nH]ccc12.
What is the InChIKey of [7-(4-acetyloxy-1H-indol-7-yl)-1H-indol-4-yl] acetate?
The InChIKey is OCUDWISDAPWPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4/c1-11(23)25-17-5-3-13(19-15(17)7-9-21-19)14-4-6-18(26-12(2)24)16-8-10-22-20(14)16/h3-10,21-22H,1-2H3.
What are the key properties of [7-(4-acetyloxy-1H-indol-7-yl)-1H-indol-4-yl] acetate?
[7-(4-acetyloxy-1H-indol-7-yl)-1H-indol-4-yl] acetate has a molecular weight of 348.36 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(4-acetyloxy-1H-indol-7-yl)-1H-indol-4-yl] acetate is sourced from PubChem (CID 14531809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).