(9-acetyloxy-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate

C20H17NO4 — CID 14528096

IUPAC(9-acetyloxy-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)CCn1c-2cc2ccc(OC(C)=O)cc21
InChIInChI=1S/C20H17NO4/c1-12(22)24-16-5-6-18-14(9-16)7-8-21-19-11-17(25-13(2)23)4-3-15(19)10-20(18)21/h3-6,9-11H,7-8H2,1-2H3
InChIKeyYMUKXXDMSVKCEU-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.71
Rot. Bonds2

About (9-acetyloxy-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate

(9-acetyloxy-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate (PubChem CID 14528096) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is (9-acetyloxy-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate.

Molecular Properties

Compound Name(9-acetyloxy-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate
PubChem CID14528096
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name(9-acetyloxy-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)CCn1c-2cc2ccc(OC(C)=O)cc21
InChIInChI=1S/C20H17NO4/c1-12(22)24-16-5-6-18-14(9-16)7-8-21-19-11-17(25-13(2)23)4-3-15(19)10-20(18)21/h3-6,9-11H,7-8H2,1-2H3
InChIKeyYMUKXXDMSVKCEU-UHFFFAOYSA-N
XLogP3.71
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.71
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 (9-acetyloxy-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate?
The IUPAC name of (9-acetyloxy-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate (CID 14528096) is (9-acetyloxy-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate.
What is the SMILES notation for (9-acetyloxy-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate?
The canonical SMILES for (9-acetyloxy-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate is CC(=O)Oc1ccc2c(c1)CCn1c-2cc2ccc(OC(C)=O)cc21.
What is the InChIKey of (9-acetyloxy-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate?
The InChIKey is YMUKXXDMSVKCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4/c1-12(22)24-16-5-6-18-14(9-16)7-8-21-19-11-17(25-13(2)23)4-3-15(19)10-20(18)21/h3-6,9-11H,7-8H2,1-2H3.
What are the key properties of (9-acetyloxy-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate?
(9-acetyloxy-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate has a molecular weight of 335.36 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9-acetyloxy-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate is sourced from PubChem (CID 14528096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).