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

C21H19NO4 — CID 14528090

IUPAC(10-acetyloxy-6-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)CC(C)n1c-2cc2cc(OC(C)=O)ccc21
InChIInChI=1S/C21H19NO4/c1-12-8-15-9-17(25-13(2)23)4-6-19(15)21-11-16-10-18(26-14(3)24)5-7-20(16)22(12)21/h4-7,9-12H,8H2,1-3H3
InChIKeyNNXKAJLZJJAFPV-UHFFFAOYSA-N
MW349.39 g/mol
LogP4.28
Rot. Bonds2

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

(10-acetyloxy-6-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate (PubChem CID 14528090) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is (10-acetyloxy-6-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate.

Molecular Properties

Compound Name(10-acetyloxy-6-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate
PubChem CID14528090
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name(10-acetyloxy-6-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)CC(C)n1c-2cc2cc(OC(C)=O)ccc21
InChIInChI=1S/C21H19NO4/c1-12-8-15-9-17(25-13(2)23)4-6-19(15)21-11-16-10-18(26-14(3)24)5-7-20(16)22(12)21/h4-7,9-12H,8H2,1-3H3
InChIKeyNNXKAJLZJJAFPV-UHFFFAOYSA-N
XLogP4.28
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.28
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-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate?
The IUPAC name of (10-acetyloxy-6-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate (CID 14528090) is (10-acetyloxy-6-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate.
What is the SMILES notation for (10-acetyloxy-6-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate?
The canonical SMILES for (10-acetyloxy-6-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate is CC(=O)Oc1ccc2c(c1)CC(C)n1c-2cc2cc(OC(C)=O)ccc21.
What is the InChIKey of (10-acetyloxy-6-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate?
The InChIKey is NNXKAJLZJJAFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c1-12-8-15-9-17(25-13(2)23)4-6-19(15)21-11-16-10-18(26-14(3)24)5-7-20(16)22(12)21/h4-7,9-12H,8H2,1-3H3.
What are the key properties of (10-acetyloxy-6-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate?
(10-acetyloxy-6-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate has a molecular weight of 349.39 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10-acetyloxy-6-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-3-yl) acetate is sourced from PubChem (CID 14528090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).