N-[(3-bromophenyl)methyl]-1-[1-(4-fluorophenyl)indazol-4-yl]ethenamine

C22H17BrFN3 — CID 89130831

IUPACN-[(3-bromophenyl)methyl]-1-[1-(4-fluorophenyl)indazol-4-yl]ethenamine
SMILESC=C(NCc1cccc(Br)c1)c1cccc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C22H17BrFN3/c1-15(25-13-16-4-2-5-17(23)12-16)20-6-3-7-22-21(20)14-26-27(22)19-10-8-18(24)9-11-19/h2-12,14,25H,1,13H2
InChIKeyPXIAHTXZKNLKPH-UHFFFAOYSA-N
MW422.30 g/mol
LogP5.69
Rot. Bonds5

About N-[(3-bromophenyl)methyl]-1-[1-(4-fluorophenyl)indazol-4-yl]ethenamine

N-[(3-bromophenyl)methyl]-1-[1-(4-fluorophenyl)indazol-4-yl]ethenamine (PubChem CID 89130831) has the molecular formula C22H17BrFN3 and a molecular weight of 422.30 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-1-[1-(4-fluorophenyl)indazol-4-yl]ethenamine.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-1-[1-(4-fluorophenyl)indazol-4-yl]ethenamine
PubChem CID89130831
Molecular FormulaC22H17BrFN3
Molecular Weight422.30 g/mol
Exact Mass421.06
IUPAC NameN-[(3-bromophenyl)methyl]-1-[1-(4-fluorophenyl)indazol-4-yl]ethenamine
SMILESC=C(NCc1cccc(Br)c1)c1cccc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C22H17BrFN3/c1-15(25-13-16-4-2-5-17(23)12-16)20-6-3-7-22-21(20)14-26-27(22)19-10-8-18(24)9-11-19/h2-12,14,25H,1,13H2
InChIKeyPXIAHTXZKNLKPH-UHFFFAOYSA-N
XLogP5.69
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.30
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-1-[1-(4-fluorophenyl)indazol-4-yl]ethenamine?
The IUPAC name of N-[(3-bromophenyl)methyl]-1-[1-(4-fluorophenyl)indazol-4-yl]ethenamine (CID 89130831) is N-[(3-bromophenyl)methyl]-1-[1-(4-fluorophenyl)indazol-4-yl]ethenamine.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-1-[1-(4-fluorophenyl)indazol-4-yl]ethenamine?
The canonical SMILES for N-[(3-bromophenyl)methyl]-1-[1-(4-fluorophenyl)indazol-4-yl]ethenamine is C=C(NCc1cccc(Br)c1)c1cccc2c1cnn2-c1ccc(F)cc1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-1-[1-(4-fluorophenyl)indazol-4-yl]ethenamine?
The InChIKey is PXIAHTXZKNLKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrFN3/c1-15(25-13-16-4-2-5-17(23)12-16)20-6-3-7-22-21(20)14-26-27(22)19-10-8-18(24)9-11-19/h2-12,14,25H,1,13H2.
What are the key properties of N-[(3-bromophenyl)methyl]-1-[1-(4-fluorophenyl)indazol-4-yl]ethenamine?
N-[(3-bromophenyl)methyl]-1-[1-(4-fluorophenyl)indazol-4-yl]ethenamine has a molecular weight of 422.30 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-1-[1-(4-fluorophenyl)indazol-4-yl]ethenamine is sourced from PubChem (CID 89130831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).