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

C29H27N3O2 — CID 134134764

IUPAC2-(cyclohexen-1-yl)-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]acetamide
SMILESO=C(CC1=CCCCC1)Nc1cccc(Oc2ccc3c(/C=C/c4ccccc4)n[nH]c3c2)c1
InChIInChI=1S/C29H27N3O2/c33-29(18-22-10-5-2-6-11-22)30-23-12-7-13-24(19-23)34-25-15-16-26-27(31-32-28(26)20-25)17-14-21-8-3-1-4-9-21/h1,3-4,7-10,12-17,19-20H,2,5-6,11,18H2,(H,30,33)(H,31,32)/b17-14+
InChIKeyPSXBPBHGOPFBCL-SAPNQHFASA-N
MW449.55 g/mol
LogP7.35
Rot. Bonds7

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

2-(cyclohexen-1-yl)-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]acetamide (PubChem CID 134134764) has the molecular formula C29H27N3O2 and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]acetamide.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]acetamide
PubChem CID134134764
Molecular FormulaC29H27N3O2
Molecular Weight449.55 g/mol
Exact Mass449.21
IUPAC Name2-(cyclohexen-1-yl)-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]acetamide
SMILESO=C(CC1=CCCCC1)Nc1cccc(Oc2ccc3c(/C=C/c4ccccc4)n[nH]c3c2)c1
InChIInChI=1S/C29H27N3O2/c33-29(18-22-10-5-2-6-11-22)30-23-12-7-13-24(19-23)34-25-15-16-26-27(31-32-28(26)20-25)17-14-21-8-3-1-4-9-21/h1,3-4,7-10,12-17,19-20H,2,5-6,11,18H2,(H,30,33)(H,31,32)/b17-14+
InChIKeyPSXBPBHGOPFBCL-SAPNQHFASA-N
XLogP7.35
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 57.35
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 2-(cyclohexen-1-yl)-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]acetamide?
The IUPAC name of 2-(cyclohexen-1-yl)-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]acetamide (CID 134134764) is 2-(cyclohexen-1-yl)-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]acetamide.
What is the SMILES notation for 2-(cyclohexen-1-yl)-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]acetamide?
The canonical SMILES for 2-(cyclohexen-1-yl)-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]acetamide is O=C(CC1=CCCCC1)Nc1cccc(Oc2ccc3c(/C=C/c4ccccc4)n[nH]c3c2)c1.
What is the InChIKey of 2-(cyclohexen-1-yl)-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]acetamide?
The InChIKey is PSXBPBHGOPFBCL-SAPNQHFASA-N. The full InChI is InChI=1S/C29H27N3O2/c33-29(18-22-10-5-2-6-11-22)30-23-12-7-13-24(19-23)34-25-15-16-26-27(31-32-28(26)20-25)17-14-21-8-3-1-4-9-21/h1,3-4,7-10,12-17,19-20H,2,5-6,11,18H2,(H,30,33)(H,31,32)/b17-14+.
What are the key properties of 2-(cyclohexen-1-yl)-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]acetamide?
2-(cyclohexen-1-yl)-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]acetamide has a molecular weight of 449.55 g/mol, XLogP of 7.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]acetamide is sourced from PubChem (CID 134134764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).