N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]bicyclo[3.3.1]non-6-ene-3-carboxamide

C31H29N3O2 — CID 134143744

About N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]bicyclo[3.3.1]non-6-ene-3-carboxamide

N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]bicyclo[3.3.1]non-6-ene-3-carboxamide (PubChem CID 134143744) has the molecular formula C31H29N3O2 and a molecular weight of 475.59 g/mol. Its IUPAC name is N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]bicyclo[3.3.1]non-6-ene-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]bicyclo[3.3.1]non-6-ene-3-carboxamide
• PubChem CID: 134143744
• Molecular Formula: C31H29N3O2
• Molecular Weight: 475.59 g/mol
• Exact Mass: 475.23
• IUPAC Name: N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]bicyclo[3.3.1]non-6-ene-3-carboxamide
• SMILES: O=C(Nc1cccc(Oc2ccc3c(/C=C/c4ccccc4)n[nH]c3c2)c1)C1CC2C=CCC(C2)C1
• InChI: InChI=1S/C31H29N3O2/c35-31(24-17-22-8-4-9-23(16-22)18-24)32-25-10-5-11-26(19-25)36-27-13-14-28-29(33-34-30(28)20-27)15-12-21-6-2-1-3-7-21/h1-8,10-15,19-20,22-24H,9,16-18H2,(H,32,35)(H,33,34)/b15-12+
• InChIKey: GDXPNULHKHHNBK-NTCAYCPXSA-N
• XLogP: 7.46
• TPSA: 67.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.59
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]bicyclo[3.3.1]non-6-ene-3-carboxamide?

The IUPAC name of N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]bicyclo[3.3.1]non-6-ene-3-carboxamide (CID 134143744) is N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]bicyclo[3.3.1]non-6-ene-3-carboxamide.

What is the SMILES notation for N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]bicyclo[3.3.1]non-6-ene-3-carboxamide?

The canonical SMILES for N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]bicyclo[3.3.1]non-6-ene-3-carboxamide is O=C(Nc1cccc(Oc2ccc3c(/C=C/c4ccccc4)n[nH]c3c2)c1)C1CC2C=CCC(C2)C1.

What is the InChIKey of N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]bicyclo[3.3.1]non-6-ene-3-carboxamide?

The InChIKey is GDXPNULHKHHNBK-NTCAYCPXSA-N. The full InChI is InChI=1S/C31H29N3O2/c35-31(24-17-22-8-4-9-23(16-22)18-24)32-25-10-5-11-26(19-25)36-27-13-14-28-29(33-34-30(28)20-27)15-12-21-6-2-1-3-7-21/h1-8,10-15,19-20,22-24H,9,16-18H2,(H,32,35)(H,33,34)/b15-12+.

What are the key properties of N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]bicyclo[3.3.1]non-6-ene-3-carboxamide?

N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]bicyclo[3.3.1]non-6-ene-3-carboxamide has a molecular weight of 475.59 g/mol, XLogP of 7.46, 6 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]bicyclo[3.3.1]non-6-ene-3-carboxamide is sourced from PubChem (CID 134143744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).