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

C22H19NO4 — CID 14528103

IUPAC(9-acetyloxy-6-ethylindolo[2,1-a]isoquinolin-3-yl) acetate
SMILESCCc1cc2cc(OC(C)=O)ccc2c2cc3ccc(OC(C)=O)cc3n12
InChIInChI=1S/C22H19NO4/c1-4-17-9-16-10-18(26-13(2)24)7-8-20(16)22-11-15-5-6-19(27-14(3)25)12-21(15)23(17)22/h5-12H,4H2,1-3H3
InChIKeyOQFHPRFYMIIUIQ-UHFFFAOYSA-N
MW361.40 g/mol
LogP4.66
Rot. Bonds3

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

(9-acetyloxy-6-ethylindolo[2,1-a]isoquinolin-3-yl) acetate (PubChem CID 14528103) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is (9-acetyloxy-6-ethylindolo[2,1-a]isoquinolin-3-yl) acetate.

Molecular Properties

Compound Name(9-acetyloxy-6-ethylindolo[2,1-a]isoquinolin-3-yl) acetate
PubChem CID14528103
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Name(9-acetyloxy-6-ethylindolo[2,1-a]isoquinolin-3-yl) acetate
SMILESCCc1cc2cc(OC(C)=O)ccc2c2cc3ccc(OC(C)=O)cc3n12
InChIInChI=1S/C22H19NO4/c1-4-17-9-16-10-18(26-13(2)24)7-8-20(16)22-11-15-5-6-19(27-14(3)25)12-21(15)23(17)22/h5-12H,4H2,1-3H3
InChIKeyOQFHPRFYMIIUIQ-UHFFFAOYSA-N
XLogP4.66
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.66
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-6-ethylindolo[2,1-a]isoquinolin-3-yl) acetate?
The IUPAC name of (9-acetyloxy-6-ethylindolo[2,1-a]isoquinolin-3-yl) acetate (CID 14528103) is (9-acetyloxy-6-ethylindolo[2,1-a]isoquinolin-3-yl) acetate.
What is the SMILES notation for (9-acetyloxy-6-ethylindolo[2,1-a]isoquinolin-3-yl) acetate?
The canonical SMILES for (9-acetyloxy-6-ethylindolo[2,1-a]isoquinolin-3-yl) acetate is CCc1cc2cc(OC(C)=O)ccc2c2cc3ccc(OC(C)=O)cc3n12.
What is the InChIKey of (9-acetyloxy-6-ethylindolo[2,1-a]isoquinolin-3-yl) acetate?
The InChIKey is OQFHPRFYMIIUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4/c1-4-17-9-16-10-18(26-13(2)24)7-8-20(16)22-11-15-5-6-19(27-14(3)25)12-21(15)23(17)22/h5-12H,4H2,1-3H3.
What are the key properties of (9-acetyloxy-6-ethylindolo[2,1-a]isoquinolin-3-yl) acetate?
(9-acetyloxy-6-ethylindolo[2,1-a]isoquinolin-3-yl) acetate has a molecular weight of 361.40 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9-acetyloxy-6-ethylindolo[2,1-a]isoquinolin-3-yl) acetate is sourced from PubChem (CID 14528103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).