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

C22H21NO4 — CID 14528091

IUPAC(10-acetyloxy-6-ethyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate
SMILESCCC1Cc2cc(OC(C)=O)ccc2-c2cc3cc(OC(C)=O)ccc3n21
InChIInChI=1S/C22H21NO4/c1-4-17-9-15-10-18(26-13(2)24)5-7-20(15)22-12-16-11-19(27-14(3)25)6-8-21(16)23(17)22/h5-8,10-12,17H,4,9H2,1-3H3
InChIKeyWGGAULMDUIDUGU-UHFFFAOYSA-N
MW363.41 g/mol
LogP4.67
Rot. Bonds3

About (10-acetyloxy-6-ethyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate

(10-acetyloxy-6-ethyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate (PubChem CID 14528091) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is (10-acetyloxy-6-ethyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate.

Molecular Properties

Compound Name(10-acetyloxy-6-ethyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate
PubChem CID14528091
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name(10-acetyloxy-6-ethyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate
SMILESCCC1Cc2cc(OC(C)=O)ccc2-c2cc3cc(OC(C)=O)ccc3n21
InChIInChI=1S/C22H21NO4/c1-4-17-9-15-10-18(26-13(2)24)5-7-20(15)22-12-16-11-19(27-14(3)25)6-8-21(16)23(17)22/h5-8,10-12,17H,4,9H2,1-3H3
InChIKeyWGGAULMDUIDUGU-UHFFFAOYSA-N
XLogP4.67
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.67
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 (10-acetyloxy-6-ethyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate?
The IUPAC name of (10-acetyloxy-6-ethyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate (CID 14528091) is (10-acetyloxy-6-ethyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate.
What is the SMILES notation for (10-acetyloxy-6-ethyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate?
The canonical SMILES for (10-acetyloxy-6-ethyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate is CCC1Cc2cc(OC(C)=O)ccc2-c2cc3cc(OC(C)=O)ccc3n21.
What is the InChIKey of (10-acetyloxy-6-ethyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate?
The InChIKey is WGGAULMDUIDUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-4-17-9-15-10-18(26-13(2)24)5-7-20(15)22-12-16-11-19(27-14(3)25)6-8-21(16)23(17)22/h5-8,10-12,17H,4,9H2,1-3H3.
What are the key properties of (10-acetyloxy-6-ethyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate?
(10-acetyloxy-6-ethyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate has a molecular weight of 363.41 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10-acetyloxy-6-ethyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate is sourced from PubChem (CID 14528091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).