(3-aminophenyl)-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]methanol;N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]acetamide

C46H38N6O3 — CID 158718696

About (3-aminophenyl)-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]methanol;N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]acetamide

(3-aminophenyl)-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]methanol;N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]acetamide (PubChem CID 158718696) has the molecular formula C46H38N6O3 and a molecular weight of 722.85 g/mol. Its IUPAC name is (3-aminophenyl)-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]methanol;N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]acetamide.

Molecular Properties

• Compound Name: (3-aminophenyl)-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]methanol;N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]acetamide
• PubChem CID: 158718696
• Molecular Formula: C46H38N6O3
• Molecular Weight: 722.85 g/mol
• Exact Mass: 722.30
• IUPAC Name: (3-aminophenyl)-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]methanol;N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]acetamide
• SMILES: CC(=O)Nc1cccc(C(=O)c2ccc3c(/C=C/c4ccccc4)n[nH]c3c2)c1.Nc1cccc(C(O)c2ccc3c(/C=C/c4ccccc4)n[nH]c3c2)c1
• InChI: InChI=1S/C24H19N3O2.C22H19N3O/c1-16(28)25-20-9-5-8-18(14-20)24(29)19-11-12-21-22(26-27-23(21)15-19)13-10-17-6-3-2-4-7-17;23-18-8-4-7-16(13-18)22(26)17-10-11-19-20(24-25-21(19)14-17)12-9-15-5-2-1-3-6-15/h2-15H,1H3,(H,25,28)(H,26,27);1-14,22,26H,23H2,(H,24,25)/b13-10+;12-9+
• InChIKey: IJQIYEQCEKIGIA-YKGHKQQKSA-N
• XLogP: 9.32
• TPSA: 149.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.85
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]methanol;N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]acetamide?

The IUPAC name of (3-aminophenyl)-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]methanol;N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]acetamide (CID 158718696) is (3-aminophenyl)-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]methanol;N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]acetamide.

What is the SMILES notation for (3-aminophenyl)-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]methanol;N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]acetamide?

The canonical SMILES for (3-aminophenyl)-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]methanol;N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]acetamide is CC(=O)Nc1cccc(C(=O)c2ccc3c(/C=C/c4ccccc4)n[nH]c3c2)c1.Nc1cccc(C(O)c2ccc3c(/C=C/c4ccccc4)n[nH]c3c2)c1.

What is the InChIKey of (3-aminophenyl)-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]methanol;N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]acetamide?

The InChIKey is IJQIYEQCEKIGIA-YKGHKQQKSA-N. The full InChI is InChI=1S/C24H19N3O2.C22H19N3O/c1-16(28)25-20-9-5-8-18(14-20)24(29)19-11-12-21-22(26-27-23(21)15-19)13-10-17-6-3-2-4-7-17;23-18-8-4-7-16(13-18)22(26)17-10-11-19-20(24-25-21(19)14-17)12-9-15-5-2-1-3-6-15/h2-15H,1H3,(H,25,28)(H,26,27);1-14,22,26H,23H2,(H,24,25)/b13-10+;12-9+.

What are the key properties of (3-aminophenyl)-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]methanol;N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]acetamide?

(3-aminophenyl)-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]methanol;N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]acetamide has a molecular weight of 722.85 g/mol, XLogP of 9.32, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3-aminophenyl)-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]methanol;N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]acetamide is sourced from PubChem (CID 158718696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).