5-indol-1-yl-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

C21H23IN2O3 — CID 15549569

IUPAC5-indol-1-yl-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
SMILESCOc1c2c(cc3c1C(n1ccc4ccccc41)[N+](C)(C)CC3)OCO2.[I-]
InChIInChI=1S/C21H23N2O3.HI/c1-23(2)11-9-15-12-17-19(26-13-25-17)20(24-3)18(15)21(23)22-10-8-14-6-4-5-7-16(14)22;/h4-8,10,12,21H,9,11,13H2,1-3H3;1H/q+1;/p-1
InChIKeyFBSFCWMAKVIZIY-UHFFFAOYSA-M
MW478.33 g/mol
LogP0.56
Rot. Bonds2

About 5-indol-1-yl-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

5-indol-1-yl-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide (PubChem CID 15549569) has the molecular formula C21H23IN2O3 and a molecular weight of 478.33 g/mol. Its IUPAC name is 5-indol-1-yl-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide.

Molecular Properties

Compound Name5-indol-1-yl-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
PubChem CID15549569
Molecular FormulaC21H23IN2O3
Molecular Weight478.33 g/mol
Exact Mass478.08
IUPAC Name5-indol-1-yl-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
SMILESCOc1c2c(cc3c1C(n1ccc4ccccc41)[N+](C)(C)CC3)OCO2.[I-]
InChIInChI=1S/C21H23N2O3.HI/c1-23(2)11-9-15-12-17-19(26-13-25-17)20(24-3)18(15)21(23)22-10-8-14-6-4-5-7-16(14)22;/h4-8,10,12,21H,9,11,13H2,1-3H3;1H/q+1;/p-1
InChIKeyFBSFCWMAKVIZIY-UHFFFAOYSA-M
XLogP0.56
TPSA32.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.33
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-indol-1-yl-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide?
The IUPAC name of 5-indol-1-yl-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide (CID 15549569) is 5-indol-1-yl-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide.
What is the SMILES notation for 5-indol-1-yl-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide?
The canonical SMILES for 5-indol-1-yl-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide is COc1c2c(cc3c1C(n1ccc4ccccc41)[N+](C)(C)CC3)OCO2.[I-].
What is the InChIKey of 5-indol-1-yl-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide?
The InChIKey is FBSFCWMAKVIZIY-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H23N2O3.HI/c1-23(2)11-9-15-12-17-19(26-13-25-17)20(24-3)18(15)21(23)22-10-8-14-6-4-5-7-16(14)22;/h4-8,10,12,21H,9,11,13H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 5-indol-1-yl-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide?
5-indol-1-yl-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide has a molecular weight of 478.33 g/mol, XLogP of 0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-indol-1-yl-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide is sourced from PubChem (CID 15549569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).