(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

IUPAC(3-aminophenyl)-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]methanol;N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C(=O)c2ccc3c(/C=C/c4ccccc4)n[nH]c3c2)c1.Nc1cccc(C(O)c2ccc3c(/C=C/c4ccccc4)n[nH]c3c2)c1
InChIInChI=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+
InChIKeyIJQIYEQCEKIGIA-YKGHKQQKSA-N
MW722.85 g/mol
LogP9.32
Rot. Bonds9

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 CID158718696
Molecular FormulaC46H38N6O3
Molecular Weight722.85 g/mol
Exact Mass722.30
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
SMILESCC(=O)Nc1cccc(C(=O)c2ccc3c(/C=C/c4ccccc4)n[nH]c3c2)c1.Nc1cccc(C(O)c2ccc3c(/C=C/c4ccccc4)n[nH]c3c2)c1
InChIInChI=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+
InChIKeyIJQIYEQCEKIGIA-YKGHKQQKSA-N
XLogP9.32
TPSA149.78 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.85
LogP ≤ 59.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).