7-fluoro-1-(1H-indol-3-yl)-3-phenylisoquinolin-2-ium-2-amine

C23H17FN3+ — CID 44517364

IUPAC7-fluoro-1-(1H-indol-3-yl)-3-phenylisoquinolin-2-ium-2-amine
SMILESN[n+]1c(-c2ccccc2)cc2ccc(F)cc2c1-c1c[nH]c2ccccc12
InChIInChI=1S/C23H16FN3/c24-17-11-10-16-12-22(15-6-2-1-3-7-15)27(25)23(19(16)13-17)20-14-26-21-9-5-4-8-18(20)21/h1-14H,25H2/p+1
InChIKeyNDJTUAMYTWPGLV-UHFFFAOYSA-O
MW354.41 g/mol
LogP4.80
Rot. Bonds2

About 7-fluoro-1-(1H-indol-3-yl)-3-phenylisoquinolin-2-ium-2-amine

7-fluoro-1-(1H-indol-3-yl)-3-phenylisoquinolin-2-ium-2-amine (PubChem CID 44517364) has the molecular formula C23H17FN3+ and a molecular weight of 354.41 g/mol. Its IUPAC name is 7-fluoro-1-(1H-indol-3-yl)-3-phenylisoquinolin-2-ium-2-amine.

Molecular Properties

Compound Name7-fluoro-1-(1H-indol-3-yl)-3-phenylisoquinolin-2-ium-2-amine
PubChem CID44517364
Molecular FormulaC23H17FN3+
Molecular Weight354.41 g/mol
Exact Mass354.14
IUPAC Name7-fluoro-1-(1H-indol-3-yl)-3-phenylisoquinolin-2-ium-2-amine
SMILESN[n+]1c(-c2ccccc2)cc2ccc(F)cc2c1-c1c[nH]c2ccccc12
InChIInChI=1S/C23H16FN3/c24-17-11-10-16-12-22(15-6-2-1-3-7-15)27(25)23(19(16)13-17)20-14-26-21-9-5-4-8-18(20)21/h1-14H,25H2/p+1
InChIKeyNDJTUAMYTWPGLV-UHFFFAOYSA-O
XLogP4.80
TPSA45.69 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 7-fluoro-1-(1H-indol-3-yl)-3-phenylisoquinolin-2-ium-2-amine?
The IUPAC name of 7-fluoro-1-(1H-indol-3-yl)-3-phenylisoquinolin-2-ium-2-amine (CID 44517364) is 7-fluoro-1-(1H-indol-3-yl)-3-phenylisoquinolin-2-ium-2-amine.
What is the SMILES notation for 7-fluoro-1-(1H-indol-3-yl)-3-phenylisoquinolin-2-ium-2-amine?
The canonical SMILES for 7-fluoro-1-(1H-indol-3-yl)-3-phenylisoquinolin-2-ium-2-amine is N[n+]1c(-c2ccccc2)cc2ccc(F)cc2c1-c1c[nH]c2ccccc12.
What is the InChIKey of 7-fluoro-1-(1H-indol-3-yl)-3-phenylisoquinolin-2-ium-2-amine?
The InChIKey is NDJTUAMYTWPGLV-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H16FN3/c24-17-11-10-16-12-22(15-6-2-1-3-7-15)27(25)23(19(16)13-17)20-14-26-21-9-5-4-8-18(20)21/h1-14H,25H2/p+1.
What are the key properties of 7-fluoro-1-(1H-indol-3-yl)-3-phenylisoquinolin-2-ium-2-amine?
7-fluoro-1-(1H-indol-3-yl)-3-phenylisoquinolin-2-ium-2-amine has a molecular weight of 354.41 g/mol, XLogP of 4.80, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-(1H-indol-3-yl)-3-phenylisoquinolin-2-ium-2-amine is sourced from PubChem (CID 44517364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).