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

C22H21NO4 — CID 14528094

IUPAC(3-acetyloxy-5-ethyl-5,6-dihydroindolo[2,1-a]isoquinolin-10-yl) acetate
SMILESCCC1Cn2c(cc3cc(OC(C)=O)ccc32)-c2ccc(OC(C)=O)cc21
InChIInChI=1S/C22H21NO4/c1-4-15-12-23-21-8-6-17(26-13(2)24)9-16(21)10-22(23)19-7-5-18(11-20(15)19)27-14(3)25/h5-11,15H,4,12H2,1-3H3
InChIKeyMSCYKGSOXJKYII-UHFFFAOYSA-N
MW363.41 g/mol
LogP4.67
Rot. Bonds3

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

(3-acetyloxy-5-ethyl-5,6-dihydroindolo[2,1-a]isoquinolin-10-yl) acetate (PubChem CID 14528094) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is (3-acetyloxy-5-ethyl-5,6-dihydroindolo[2,1-a]isoquinolin-10-yl) acetate.

Molecular Properties

Compound Name(3-acetyloxy-5-ethyl-5,6-dihydroindolo[2,1-a]isoquinolin-10-yl) acetate
PubChem CID14528094
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name(3-acetyloxy-5-ethyl-5,6-dihydroindolo[2,1-a]isoquinolin-10-yl) acetate
SMILESCCC1Cn2c(cc3cc(OC(C)=O)ccc32)-c2ccc(OC(C)=O)cc21
InChIInChI=1S/C22H21NO4/c1-4-15-12-23-21-8-6-17(26-13(2)24)9-16(21)10-22(23)19-7-5-18(11-20(15)19)27-14(3)25/h5-11,15H,4,12H2,1-3H3
InChIKeyMSCYKGSOXJKYII-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 (3-acetyloxy-5-ethyl-5,6-dihydroindolo[2,1-a]isoquinolin-10-yl) acetate?
The IUPAC name of (3-acetyloxy-5-ethyl-5,6-dihydroindolo[2,1-a]isoquinolin-10-yl) acetate (CID 14528094) is (3-acetyloxy-5-ethyl-5,6-dihydroindolo[2,1-a]isoquinolin-10-yl) acetate.
What is the SMILES notation for (3-acetyloxy-5-ethyl-5,6-dihydroindolo[2,1-a]isoquinolin-10-yl) acetate?
The canonical SMILES for (3-acetyloxy-5-ethyl-5,6-dihydroindolo[2,1-a]isoquinolin-10-yl) acetate is CCC1Cn2c(cc3cc(OC(C)=O)ccc32)-c2ccc(OC(C)=O)cc21.
What is the InChIKey of (3-acetyloxy-5-ethyl-5,6-dihydroindolo[2,1-a]isoquinolin-10-yl) acetate?
The InChIKey is MSCYKGSOXJKYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-4-15-12-23-21-8-6-17(26-13(2)24)9-16(21)10-22(23)19-7-5-18(11-20(15)19)27-14(3)25/h5-11,15H,4,12H2,1-3H3.
What are the key properties of (3-acetyloxy-5-ethyl-5,6-dihydroindolo[2,1-a]isoquinolin-10-yl) acetate?
(3-acetyloxy-5-ethyl-5,6-dihydroindolo[2,1-a]isoquinolin-10-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 (3-acetyloxy-5-ethyl-5,6-dihydroindolo[2,1-a]isoquinolin-10-yl) acetate is sourced from PubChem (CID 14528094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).