3-[(4-fluorophenyl)methyl]-1-(oxan-2-yl)-5-[(E)-2-phenylethenyl]indazole

C27H25FN2O — CID 69454397

IUPAC3-[(4-fluorophenyl)methyl]-1-(oxan-2-yl)-5-[(E)-2-phenylethenyl]indazole
SMILESFc1ccc(Cc2nn(C3CCCCO3)c3ccc(/C=C/c4ccccc4)cc23)cc1
InChIInChI=1S/C27H25FN2O/c28-23-14-11-22(12-15-23)19-25-24-18-21(10-9-20-6-2-1-3-7-20)13-16-26(24)30(29-25)27-8-4-5-17-31-27/h1-3,6-7,9-16,18,27H,4-5,8,17,19H2/b10-9+
InChIKeyOUFZGRRWKOSQFR-MDZDMXLPSA-N
MW412.51 g/mol
LogP6.64
Rot. Bonds5

About 3-[(4-fluorophenyl)methyl]-1-(oxan-2-yl)-5-[(E)-2-phenylethenyl]indazole

3-[(4-fluorophenyl)methyl]-1-(oxan-2-yl)-5-[(E)-2-phenylethenyl]indazole (PubChem CID 69454397) has the molecular formula C27H25FN2O and a molecular weight of 412.51 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-1-(oxan-2-yl)-5-[(E)-2-phenylethenyl]indazole.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-1-(oxan-2-yl)-5-[(E)-2-phenylethenyl]indazole
PubChem CID69454397
Molecular FormulaC27H25FN2O
Molecular Weight412.51 g/mol
Exact Mass412.20
IUPAC Name3-[(4-fluorophenyl)methyl]-1-(oxan-2-yl)-5-[(E)-2-phenylethenyl]indazole
SMILESFc1ccc(Cc2nn(C3CCCCO3)c3ccc(/C=C/c4ccccc4)cc23)cc1
InChIInChI=1S/C27H25FN2O/c28-23-14-11-22(12-15-23)19-25-24-18-21(10-9-20-6-2-1-3-7-20)13-16-26(24)30(29-25)27-8-4-5-17-31-27/h1-3,6-7,9-16,18,27H,4-5,8,17,19H2/b10-9+
InChIKeyOUFZGRRWKOSQFR-MDZDMXLPSA-N
XLogP6.64
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.51
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-[3-(4-fluorophenyl)-1-(oxan-2-yl)indazol-5-yl]ethenyl]benzoic acid
CID 22480234
5-bromo-1-(oxan-2-yl)-3-[(E)-2-phenylethenyl]indazole
CID 156792609
3-(4-fluorophenyl)-1-(oxan-2-yl)-5-(2-phenylethynyl)indazole
CID 22480208
5-bromo-3-(cyclopropylmethyl)-1-(oxan-2-yl)indazole
CID 166722465
3-chloro-5-ethenyl-1-(oxan-2-yl)indazole
CID 176887222
5-benzyl-1-(oxan-2-yl)indazole
CID 156734105
3,5-dimethyl-1-(oxan-2-yl)indazole
CID 144555145
N-[(4-fluorophenyl)methyl]-3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]benzamide
CID 22479758
3-chloro-1-(oxan-2-yl)indazole
CID 66909910
5-bromo-1-[(2R)-oxan-2-yl]-3-(trifluoromethyl)indazole
CID 129411061
1-cyclopropyl-3-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-1-phenylpropan-2-one
CID 146856880
N-[[5-chloro-1-(oxan-2-yl)indazol-3-yl]methyl]-5-[[3-fluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide
CID 118212386

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-1-(oxan-2-yl)-5-[(E)-2-phenylethenyl]indazole?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-1-(oxan-2-yl)-5-[(E)-2-phenylethenyl]indazole (CID 69454397) is 3-[(4-fluorophenyl)methyl]-1-(oxan-2-yl)-5-[(E)-2-phenylethenyl]indazole.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-1-(oxan-2-yl)-5-[(E)-2-phenylethenyl]indazole?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-1-(oxan-2-yl)-5-[(E)-2-phenylethenyl]indazole is Fc1ccc(Cc2nn(C3CCCCO3)c3ccc(/C=C/c4ccccc4)cc23)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-1-(oxan-2-yl)-5-[(E)-2-phenylethenyl]indazole?
The InChIKey is OUFZGRRWKOSQFR-MDZDMXLPSA-N. The full InChI is InChI=1S/C27H25FN2O/c28-23-14-11-22(12-15-23)19-25-24-18-21(10-9-20-6-2-1-3-7-20)13-16-26(24)30(29-25)27-8-4-5-17-31-27/h1-3,6-7,9-16,18,27H,4-5,8,17,19H2/b10-9+.
What are the key properties of 3-[(4-fluorophenyl)methyl]-1-(oxan-2-yl)-5-[(E)-2-phenylethenyl]indazole?
3-[(4-fluorophenyl)methyl]-1-(oxan-2-yl)-5-[(E)-2-phenylethenyl]indazole has a molecular weight of 412.51 g/mol, XLogP of 6.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-1-(oxan-2-yl)-5-[(E)-2-phenylethenyl]indazole is sourced from PubChem (CID 69454397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).