N-phenyl-3-[[3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-6-yl]oxy]aniline

C25H19N3OS — CID 70128327

IUPACN-phenyl-3-[[3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-6-yl]oxy]aniline
SMILESC(=C/c1n[nH]c2cc(Oc3cccc(Nc4ccccc4)c3)ccc12)\c1cccs1
InChIInChI=1S/C25H19N3OS/c1-2-6-18(7-3-1)26-19-8-4-9-20(16-19)29-21-11-13-23-24(27-28-25(23)17-21)14-12-22-10-5-15-30-22/h1-17,26H,(H,27,28)/b14-12+
InChIKeyQCKBLVSMJNJHEN-WYMLVPIESA-N
MW409.51 g/mol
LogP7.33
Rot. Bonds6

About N-phenyl-3-[[3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-6-yl]oxy]aniline

N-phenyl-3-[[3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-6-yl]oxy]aniline (PubChem CID 70128327) has the molecular formula C25H19N3OS and a molecular weight of 409.51 g/mol. Its IUPAC name is N-phenyl-3-[[3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-6-yl]oxy]aniline.

Molecular Properties

Compound NameN-phenyl-3-[[3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-6-yl]oxy]aniline
PubChem CID70128327
Molecular FormulaC25H19N3OS
Molecular Weight409.51 g/mol
Exact Mass409.12
IUPAC NameN-phenyl-3-[[3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-6-yl]oxy]aniline
SMILESC(=C/c1n[nH]c2cc(Oc3cccc(Nc4ccccc4)c3)ccc12)\c1cccs1
InChIInChI=1S/C25H19N3OS/c1-2-6-18(7-3-1)26-19-8-4-9-20(16-19)29-21-11-13-23-24(27-28-25(23)17-21)14-12-22-10-5-15-30-22/h1-17,26H,(H,27,28)/b14-12+
InChIKeyQCKBLVSMJNJHEN-WYMLVPIESA-N
XLogP7.33
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.51
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-3-[[3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-6-yl]oxy]aniline?
The IUPAC name of N-phenyl-3-[[3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-6-yl]oxy]aniline (CID 70128327) is N-phenyl-3-[[3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-6-yl]oxy]aniline.
What is the SMILES notation for N-phenyl-3-[[3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-6-yl]oxy]aniline?
The canonical SMILES for N-phenyl-3-[[3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-6-yl]oxy]aniline is C(=C/c1n[nH]c2cc(Oc3cccc(Nc4ccccc4)c3)ccc12)\c1cccs1.
What is the InChIKey of N-phenyl-3-[[3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-6-yl]oxy]aniline?
The InChIKey is QCKBLVSMJNJHEN-WYMLVPIESA-N. The full InChI is InChI=1S/C25H19N3OS/c1-2-6-18(7-3-1)26-19-8-4-9-20(16-19)29-21-11-13-23-24(27-28-25(23)17-21)14-12-22-10-5-15-30-22/h1-17,26H,(H,27,28)/b14-12+.
What are the key properties of N-phenyl-3-[[3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-6-yl]oxy]aniline?
N-phenyl-3-[[3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-6-yl]oxy]aniline has a molecular weight of 409.51 g/mol, XLogP of 7.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-3-[[3-[(E)-2-thiophen-2-ylethenyl]-1H-indazol-6-yl]oxy]aniline is sourced from PubChem (CID 70128327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).