5-[2-cyclobutyl-2-phenyl-1-[4-(2-pyridin-3-ylethenyl)phenyl]ethenyl]-3-fluoro-1-(oxan-2-yl)indazole

C37H34FN3O — CID 123344076

IUPAC5-[2-cyclobutyl-2-phenyl-1-[4-(2-pyridin-3-ylethenyl)phenyl]ethenyl]-3-fluoro-1-(oxan-2-yl)indazole
SMILESFc1nn(C2CCCCO2)c2ccc(C(=C(c3ccccc3)C3CCC3)c3ccc(C=Cc4cccnc4)cc3)cc12
InChIInChI=1S/C37H34FN3O/c38-37-32-24-31(20-21-33(32)41(40-37)34-13-4-5-23-42-34)36(35(29-11-6-12-29)28-9-2-1-3-10-28)30-18-16-26(17-19-30)14-15-27-8-7-22-39-25-27/h1-3,7-10,14-22,24-25,29,34H,4-6,11-13,23H2
InChIKeyYTMGOCHAHQGAQJ-UHFFFAOYSA-N
MW555.70 g/mol
LogP9.20
Rot. Bonds7

About 5-[2-cyclobutyl-2-phenyl-1-[4-(2-pyridin-3-ylethenyl)phenyl]ethenyl]-3-fluoro-1-(oxan-2-yl)indazole

5-[2-cyclobutyl-2-phenyl-1-[4-(2-pyridin-3-ylethenyl)phenyl]ethenyl]-3-fluoro-1-(oxan-2-yl)indazole (PubChem CID 123344076) has the molecular formula C37H34FN3O and a molecular weight of 555.70 g/mol. Its IUPAC name is 5-[2-cyclobutyl-2-phenyl-1-[4-(2-pyridin-3-ylethenyl)phenyl]ethenyl]-3-fluoro-1-(oxan-2-yl)indazole.

Molecular Properties

Compound Name5-[2-cyclobutyl-2-phenyl-1-[4-(2-pyridin-3-ylethenyl)phenyl]ethenyl]-3-fluoro-1-(oxan-2-yl)indazole
PubChem CID123344076
Molecular FormulaC37H34FN3O
Molecular Weight555.70 g/mol
Exact Mass555.27
IUPAC Name5-[2-cyclobutyl-2-phenyl-1-[4-(2-pyridin-3-ylethenyl)phenyl]ethenyl]-3-fluoro-1-(oxan-2-yl)indazole
SMILESFc1nn(C2CCCCO2)c2ccc(C(=C(c3ccccc3)C3CCC3)c3ccc(C=Cc4cccnc4)cc3)cc12
InChIInChI=1S/C37H34FN3O/c38-37-32-24-31(20-21-33(32)41(40-37)34-13-4-5-23-42-34)36(35(29-11-6-12-29)28-9-2-1-3-10-28)30-18-16-26(17-19-30)14-15-27-8-7-22-39-25-27/h1-3,7-10,14-22,24-25,29,34H,4-6,11-13,23H2
InChIKeyYTMGOCHAHQGAQJ-UHFFFAOYSA-N
XLogP9.20
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.70
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-cyclobutyl-2-phenyl-1-[4-(2-pyridin-3-ylethenyl)phenyl]ethenyl]-3-fluoro-1-(oxan-2-yl)indazole?
The IUPAC name of 5-[2-cyclobutyl-2-phenyl-1-[4-(2-pyridin-3-ylethenyl)phenyl]ethenyl]-3-fluoro-1-(oxan-2-yl)indazole (CID 123344076) is 5-[2-cyclobutyl-2-phenyl-1-[4-(2-pyridin-3-ylethenyl)phenyl]ethenyl]-3-fluoro-1-(oxan-2-yl)indazole.
What is the SMILES notation for 5-[2-cyclobutyl-2-phenyl-1-[4-(2-pyridin-3-ylethenyl)phenyl]ethenyl]-3-fluoro-1-(oxan-2-yl)indazole?
The canonical SMILES for 5-[2-cyclobutyl-2-phenyl-1-[4-(2-pyridin-3-ylethenyl)phenyl]ethenyl]-3-fluoro-1-(oxan-2-yl)indazole is Fc1nn(C2CCCCO2)c2ccc(C(=C(c3ccccc3)C3CCC3)c3ccc(C=Cc4cccnc4)cc3)cc12.
What is the InChIKey of 5-[2-cyclobutyl-2-phenyl-1-[4-(2-pyridin-3-ylethenyl)phenyl]ethenyl]-3-fluoro-1-(oxan-2-yl)indazole?
The InChIKey is YTMGOCHAHQGAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34FN3O/c38-37-32-24-31(20-21-33(32)41(40-37)34-13-4-5-23-42-34)36(35(29-11-6-12-29)28-9-2-1-3-10-28)30-18-16-26(17-19-30)14-15-27-8-7-22-39-25-27/h1-3,7-10,14-22,24-25,29,34H,4-6,11-13,23H2.
What are the key properties of 5-[2-cyclobutyl-2-phenyl-1-[4-(2-pyridin-3-ylethenyl)phenyl]ethenyl]-3-fluoro-1-(oxan-2-yl)indazole?
5-[2-cyclobutyl-2-phenyl-1-[4-(2-pyridin-3-ylethenyl)phenyl]ethenyl]-3-fluoro-1-(oxan-2-yl)indazole has a molecular weight of 555.70 g/mol, XLogP of 9.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-cyclobutyl-2-phenyl-1-[4-(2-pyridin-3-ylethenyl)phenyl]ethenyl]-3-fluoro-1-(oxan-2-yl)indazole is sourced from PubChem (CID 123344076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).