About N-(2-cyanoethyl)-3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]-N-[3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]phenyl]benzamide
N-(2-cyanoethyl)-3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]-N-[3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]phenyl]benzamide (PubChem CID 67188445) has the molecular formula C46H38N6O3
and a molecular weight of 722.85 g/mol. Its IUPAC name is N-(2-cyanoethyl)-3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]-N-[3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]phenyl]benzamide.
Molecular Properties
| Compound Name | N-(2-cyanoethyl)-3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]-N-[3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]phenyl]benzamide |
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| PubChem CID | 67188445 |
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| Molecular Formula | C46H38N6O3 |
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| Molecular Weight | 722.85 g/mol |
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| Exact Mass | 722.30 |
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| IUPAC Name | N-(2-cyanoethyl)-3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]-N-[3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]phenyl]benzamide |
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| SMILES | COc1cccc(Cn2cc3c(-c4cccc(C(=O)N(CCC#N)c5cccc(-c6cccc7nn(Cc8cccc(OC)c8)cc67)c5)c4)cccc3n2)c1 |
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| InChI | InChI=1S/C46H38N6O3/c1-54-38-16-3-10-32(24-38)28-50-30-42-40(18-7-20-44(42)48-50)34-12-5-14-36(26-34)46(53)52(23-9-22-47)37-15-6-13-35(27-37)41-19-8-21-45-43(41)31-51(49-45)29-33-11-4-17-39(25-33)55-2/h3-8,10-21,24-27,30-31H,9,23,28-29H2,1-2H3 |
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| InChIKey | AMPLZLLOCSGBAT-UHFFFAOYSA-N |
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| XLogP | 9.39 |
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| TPSA | 98.20 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 55 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 722.85 |
| LogP ≤ 5 | 9.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-(2-cyanoethyl)-3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]-N-[3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]phenyl]benzamide?
The IUPAC name of N-(2-cyanoethyl)-3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]-N-[3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]phenyl]benzamide (CID 67188445) is N-(2-cyanoethyl)-3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]-N-[3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]phenyl]benzamide.
What is the SMILES notation for N-(2-cyanoethyl)-3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]-N-[3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]phenyl]benzamide?
The canonical SMILES for N-(2-cyanoethyl)-3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]-N-[3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]phenyl]benzamide is COc1cccc(Cn2cc3c(-c4cccc(C(=O)N(CCC#N)c5cccc(-c6cccc7nn(Cc8cccc(OC)c8)cc67)c5)c4)cccc3n2)c1.
What is the InChIKey of N-(2-cyanoethyl)-3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]-N-[3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]phenyl]benzamide?
The InChIKey is AMPLZLLOCSGBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N6O3/c1-54-38-16-3-10-32(24-38)28-50-30-42-40(18-7-20-44(42)48-50)34-12-5-14-36(26-34)46(53)52(23-9-22-47)37-15-6-13-35(27-37)41-19-8-21-45-43(41)31-51(49-45)29-33-11-4-17-39(25-33)55-2/h3-8,10-21,24-27,30-31H,9,23,28-29H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]-N-[3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]phenyl]benzamide?
N-(2-cyanoethyl)-3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]-N-[3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]phenyl]benzamide has a molecular weight of 722.85 g/mol, XLogP of 9.39, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]-N-[3-[2-[(3-methoxyphenyl)methyl]indazol-4-yl]phenyl]benzamide is sourced from PubChem (CID 67188445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).