1-(4-methoxy-1H-indol-3-yl)-3-phenylisoquinolin-2-ium-2-amine

C24H20N3O+ — CID 44513402

IUPAC1-(4-methoxy-1H-indol-3-yl)-3-phenylisoquinolin-2-ium-2-amine
SMILESCOc1cccc2[nH]cc(-c3c4ccccc4cc(-c4ccccc4)[n+]3N)c12
InChIInChI=1S/C24H19N3O/c1-28-22-13-7-12-20-23(22)19(15-26-20)24-18-11-6-5-10-17(18)14-21(27(24)25)16-8-3-2-4-9-16/h2-15H,25H2,1H3/p+1
InChIKeyIBXULBQYAWZQOI-UHFFFAOYSA-O
MW366.44 g/mol
LogP4.66
Rot. Bonds3

About 1-(4-methoxy-1H-indol-3-yl)-3-phenylisoquinolin-2-ium-2-amine

1-(4-methoxy-1H-indol-3-yl)-3-phenylisoquinolin-2-ium-2-amine (PubChem CID 44513402) has the molecular formula C24H20N3O+ and a molecular weight of 366.44 g/mol. Its IUPAC name is 1-(4-methoxy-1H-indol-3-yl)-3-phenylisoquinolin-2-ium-2-amine.

Molecular Properties

Compound Name1-(4-methoxy-1H-indol-3-yl)-3-phenylisoquinolin-2-ium-2-amine
PubChem CID44513402
Molecular FormulaC24H20N3O+
Molecular Weight366.44 g/mol
Exact Mass366.16
IUPAC Name1-(4-methoxy-1H-indol-3-yl)-3-phenylisoquinolin-2-ium-2-amine
SMILESCOc1cccc2[nH]cc(-c3c4ccccc4cc(-c4ccccc4)[n+]3N)c12
InChIInChI=1S/C24H19N3O/c1-28-22-13-7-12-20-23(22)19(15-26-20)24-18-11-6-5-10-17(18)14-21(27(24)25)16-8-3-2-4-9-16/h2-15H,25H2,1H3/p+1
InChIKeyIBXULBQYAWZQOI-UHFFFAOYSA-O
XLogP4.66
TPSA54.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-1H-indol-3-yl)-3-phenylisoquinolin-2-ium-2-amine?
The IUPAC name of 1-(4-methoxy-1H-indol-3-yl)-3-phenylisoquinolin-2-ium-2-amine (CID 44513402) is 1-(4-methoxy-1H-indol-3-yl)-3-phenylisoquinolin-2-ium-2-amine.
What is the SMILES notation for 1-(4-methoxy-1H-indol-3-yl)-3-phenylisoquinolin-2-ium-2-amine?
The canonical SMILES for 1-(4-methoxy-1H-indol-3-yl)-3-phenylisoquinolin-2-ium-2-amine is COc1cccc2[nH]cc(-c3c4ccccc4cc(-c4ccccc4)[n+]3N)c12.
What is the InChIKey of 1-(4-methoxy-1H-indol-3-yl)-3-phenylisoquinolin-2-ium-2-amine?
The InChIKey is IBXULBQYAWZQOI-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H19N3O/c1-28-22-13-7-12-20-23(22)19(15-26-20)24-18-11-6-5-10-17(18)14-21(27(24)25)16-8-3-2-4-9-16/h2-15H,25H2,1H3/p+1.
What are the key properties of 1-(4-methoxy-1H-indol-3-yl)-3-phenylisoquinolin-2-ium-2-amine?
1-(4-methoxy-1H-indol-3-yl)-3-phenylisoquinolin-2-ium-2-amine has a molecular weight of 366.44 g/mol, XLogP of 4.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-1H-indol-3-yl)-3-phenylisoquinolin-2-ium-2-amine is sourced from PubChem (CID 44513402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).