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

C25H21N3O2 — CID 134137971

IUPAC(E)-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]but-2-enamide
SMILESC/C=C/C(=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/h2-17H,1H3,(H,26,29)(H,27,28)/b7-2+,15-12+
InChIKeyZLOWNLFBSWIGFD-HFBQGMEHSA-N
MW395.46 g/mol
LogP6.04
Rot. Bonds6

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

(E)-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]but-2-enamide (PubChem CID 134137971) has the molecular formula C25H21N3O2 and a molecular weight of 395.46 g/mol. Its IUPAC name is (E)-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]but-2-enamide
PubChem CID134137971
Molecular FormulaC25H21N3O2
Molecular Weight395.46 g/mol
Exact Mass395.16
IUPAC Name(E)-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]but-2-enamide
SMILESC/C=C/C(=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/h2-17H,1H3,(H,26,29)(H,27,28)/b7-2+,15-12+
InChIKeyZLOWNLFBSWIGFD-HFBQGMEHSA-N
XLogP6.04
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]but-2-enamide?
The IUPAC name of (E)-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]but-2-enamide (CID 134137971) is (E)-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]but-2-enamide.
What is the SMILES notation for (E)-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]but-2-enamide?
The canonical SMILES for (E)-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]but-2-enamide is C/C=C/C(=O)Nc1cccc(Oc2ccc3c(/C=C/c4ccccc4)n[nH]c3c2)c1.
What is the InChIKey of (E)-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]but-2-enamide?
The InChIKey is ZLOWNLFBSWIGFD-HFBQGMEHSA-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/h2-17H,1H3,(H,26,29)(H,27,28)/b7-2+,15-12+.
What are the key properties of (E)-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]but-2-enamide?
(E)-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]but-2-enamide has a molecular weight of 395.46 g/mol, XLogP of 6.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]but-2-enamide is sourced from PubChem (CID 134137971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).