N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]but-3-enamide

C25H21N3O2 — CID 134131627

IUPACN-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]but-3-enamide
SMILESC=CCC(=O)Nc1cccc(Oc2ccc3c(/C=C/c4ccccc4)n[nH]c3c2)c1
InChIInChI=1S/C25H21N3O2/c1-2-7-25(29)26-19-10-6-11-20(16-19)30-21-13-14-22-23(27-28-24(22)17-21)15-12-18-8-4-3-5-9-18/h2-6,8-17H,1,7H2,(H,26,29)(H,27,28)/b15-12+
InChIKeyPDWAVFOWGWTBEZ-NTCAYCPXSA-N
MW395.46 g/mol
LogP6.04
Rot. Bonds7

About N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]but-3-enamide

N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]but-3-enamide (PubChem CID 134131627) has the molecular formula C25H21N3O2 and a molecular weight of 395.46 g/mol. Its IUPAC name is N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]but-3-enamide.

Molecular Properties

Compound NameN-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]but-3-enamide
PubChem CID134131627
Molecular FormulaC25H21N3O2
Molecular Weight395.46 g/mol
Exact Mass395.16
IUPAC NameN-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]but-3-enamide
SMILESC=CCC(=O)Nc1cccc(Oc2ccc3c(/C=C/c4ccccc4)n[nH]c3c2)c1
InChIInChI=1S/C25H21N3O2/c1-2-7-25(29)26-19-10-6-11-20(16-19)30-21-13-14-22-23(27-28-24(22)17-21)15-12-18-8-4-3-5-9-18/h2-6,8-17H,1,7H2,(H,26,29)(H,27,28)/b15-12+
InChIKeyPDWAVFOWGWTBEZ-NTCAYCPXSA-N
XLogP6.04
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]but-3-enamide?
The IUPAC name of N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]but-3-enamide (CID 134131627) is N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]but-3-enamide.
What is the SMILES notation for N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]but-3-enamide?
The canonical SMILES for N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]but-3-enamide is C=CCC(=O)Nc1cccc(Oc2ccc3c(/C=C/c4ccccc4)n[nH]c3c2)c1.
What is the InChIKey of N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]but-3-enamide?
The InChIKey is PDWAVFOWGWTBEZ-NTCAYCPXSA-N. The full InChI is InChI=1S/C25H21N3O2/c1-2-7-25(29)26-19-10-6-11-20(16-19)30-21-13-14-22-23(27-28-24(22)17-21)15-12-18-8-4-3-5-9-18/h2-6,8-17H,1,7H2,(H,26,29)(H,27,28)/b15-12+.
What are the key properties of N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]but-3-enamide?
N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]but-3-enamide has a molecular weight of 395.46 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]but-3-enamide is sourced from PubChem (CID 134131627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).