4-[3-(4-bromophenyl)-5-fluoro-1-methylindazol-6-yl]oxy-N-methyl-N-prop-2-enylbut-2-en-1-amine

C22H23BrFN3O — CID 67596915

IUPAC4-[3-(4-bromophenyl)-5-fluoro-1-methylindazol-6-yl]oxy-N-methyl-N-prop-2-enylbut-2-en-1-amine
SMILESC=CCN(C)CC=CCOc1cc2c(cc1F)c(-c1ccc(Br)cc1)nn2C
InChIInChI=1S/C22H23BrFN3O/c1-4-11-26(2)12-5-6-13-28-21-15-20-18(14-19(21)24)22(25-27(20)3)16-7-9-17(23)10-8-16/h4-10,14-15H,1,11-13H2,2-3H3
InChIKeyYDWPQZUWZDRRSE-UHFFFAOYSA-N
MW444.35 g/mol
LogP5.19
Rot. Bonds8

About 4-[3-(4-bromophenyl)-5-fluoro-1-methylindazol-6-yl]oxy-N-methyl-N-prop-2-enylbut-2-en-1-amine

4-[3-(4-bromophenyl)-5-fluoro-1-methylindazol-6-yl]oxy-N-methyl-N-prop-2-enylbut-2-en-1-amine (PubChem CID 67596915) has the molecular formula C22H23BrFN3O and a molecular weight of 444.35 g/mol. Its IUPAC name is 4-[3-(4-bromophenyl)-5-fluoro-1-methylindazol-6-yl]oxy-N-methyl-N-prop-2-enylbut-2-en-1-amine.

Molecular Properties

Compound Name4-[3-(4-bromophenyl)-5-fluoro-1-methylindazol-6-yl]oxy-N-methyl-N-prop-2-enylbut-2-en-1-amine
PubChem CID67596915
Molecular FormulaC22H23BrFN3O
Molecular Weight444.35 g/mol
Exact Mass443.10
IUPAC Name4-[3-(4-bromophenyl)-5-fluoro-1-methylindazol-6-yl]oxy-N-methyl-N-prop-2-enylbut-2-en-1-amine
SMILESC=CCN(C)CC=CCOc1cc2c(cc1F)c(-c1ccc(Br)cc1)nn2C
InChIInChI=1S/C22H23BrFN3O/c1-4-11-26(2)12-5-6-13-28-21-15-20-18(14-19(21)24)22(25-27(20)3)16-7-9-17(23)10-8-16/h4-10,14-15H,1,11-13H2,2-3H3
InChIKeyYDWPQZUWZDRRSE-UHFFFAOYSA-N
XLogP5.19
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.35
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-(4-bromophenyl)-5-fluoro-1-methylindazol-6-yl]oxy-N-methyl-N-prop-2-enylbut-2-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromophenyl)-5-fluoro-1-methylindazol-6-yl]oxy-N-methyl-N-prop-2-enylbut-2-en-1-amine?
The IUPAC name of 4-[3-(4-bromophenyl)-5-fluoro-1-methylindazol-6-yl]oxy-N-methyl-N-prop-2-enylbut-2-en-1-amine (CID 67596915) is 4-[3-(4-bromophenyl)-5-fluoro-1-methylindazol-6-yl]oxy-N-methyl-N-prop-2-enylbut-2-en-1-amine.
What is the SMILES notation for 4-[3-(4-bromophenyl)-5-fluoro-1-methylindazol-6-yl]oxy-N-methyl-N-prop-2-enylbut-2-en-1-amine?
The canonical SMILES for 4-[3-(4-bromophenyl)-5-fluoro-1-methylindazol-6-yl]oxy-N-methyl-N-prop-2-enylbut-2-en-1-amine is C=CCN(C)CC=CCOc1cc2c(cc1F)c(-c1ccc(Br)cc1)nn2C.
What is the InChIKey of 4-[3-(4-bromophenyl)-5-fluoro-1-methylindazol-6-yl]oxy-N-methyl-N-prop-2-enylbut-2-en-1-amine?
The InChIKey is YDWPQZUWZDRRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrFN3O/c1-4-11-26(2)12-5-6-13-28-21-15-20-18(14-19(21)24)22(25-27(20)3)16-7-9-17(23)10-8-16/h4-10,14-15H,1,11-13H2,2-3H3.
What are the key properties of 4-[3-(4-bromophenyl)-5-fluoro-1-methylindazol-6-yl]oxy-N-methyl-N-prop-2-enylbut-2-en-1-amine?
4-[3-(4-bromophenyl)-5-fluoro-1-methylindazol-6-yl]oxy-N-methyl-N-prop-2-enylbut-2-en-1-amine has a molecular weight of 444.35 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromophenyl)-5-fluoro-1-methylindazol-6-yl]oxy-N-methyl-N-prop-2-enylbut-2-en-1-amine is sourced from PubChem (CID 67596915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).