About N'-[4-[2-(4-chlorophenyl)-1H-indol-3-yl]-1,3-thiazol-2-yl]-N-(4-methoxyphenyl)imino-1H-indole-3-carboximidamide
N'-[4-[2-(4-chlorophenyl)-1H-indol-3-yl]-1,3-thiazol-2-yl]-N-(4-methoxyphenyl)imino-1H-indole-3-carboximidamide (PubChem CID 135951795) has the molecular formula C33H23ClN6OS
and a molecular weight of 587.11 g/mol. Its IUPAC name is N'-[4-[2-(4-chlorophenyl)-1H-indol-3-yl]-1,3-thiazol-2-yl]-N-(4-methoxyphenyl)imino-1H-indole-3-carboximidamide.
Molecular Properties
| Compound Name | N'-[4-[2-(4-chlorophenyl)-1H-indol-3-yl]-1,3-thiazol-2-yl]-N-(4-methoxyphenyl)imino-1H-indole-3-carboximidamide |
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| PubChem CID | 135951795 |
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| Molecular Formula | C33H23ClN6OS |
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| Molecular Weight | 587.11 g/mol |
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| Exact Mass | 586.13 |
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| IUPAC Name | N'-[4-[2-(4-chlorophenyl)-1H-indol-3-yl]-1,3-thiazol-2-yl]-N-(4-methoxyphenyl)imino-1H-indole-3-carboximidamide |
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| SMILES | COc1ccc(/N=N/C(=N\c2nc(-c3c(-c4ccc(Cl)cc4)[nH]c4ccccc34)cs2)c2c[nH]c3ccccc23)cc1 |
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| InChI | InChI=1S/C33H23ClN6OS/c1-41-23-16-14-22(15-17-23)39-40-32(26-18-35-27-8-4-2-6-24(26)27)38-33-37-29(19-42-33)30-25-7-3-5-9-28(25)36-31(30)20-10-12-21(34)13-11-20/h2-19,35-36H,1H3/b38-32-,40-39+ |
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| InChIKey | BFEZOEXRGGSJHF-SRGJSOCWSA-N |
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| XLogP | 9.96 |
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| TPSA | 90.78 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 587.11 |
| LogP ≤ 5 | 9.96 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N'-[4-[2-(4-chlorophenyl)-1H-indol-3-yl]-1,3-thiazol-2-yl]-N-(4-methoxyphenyl)imino-1H-indole-3-carboximidamide?
The IUPAC name of N'-[4-[2-(4-chlorophenyl)-1H-indol-3-yl]-1,3-thiazol-2-yl]-N-(4-methoxyphenyl)imino-1H-indole-3-carboximidamide (CID 135951795) is N'-[4-[2-(4-chlorophenyl)-1H-indol-3-yl]-1,3-thiazol-2-yl]-N-(4-methoxyphenyl)imino-1H-indole-3-carboximidamide.
What is the SMILES notation for N'-[4-[2-(4-chlorophenyl)-1H-indol-3-yl]-1,3-thiazol-2-yl]-N-(4-methoxyphenyl)imino-1H-indole-3-carboximidamide?
The canonical SMILES for N'-[4-[2-(4-chlorophenyl)-1H-indol-3-yl]-1,3-thiazol-2-yl]-N-(4-methoxyphenyl)imino-1H-indole-3-carboximidamide is COc1ccc(/N=N/C(=N\c2nc(-c3c(-c4ccc(Cl)cc4)[nH]c4ccccc34)cs2)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of N'-[4-[2-(4-chlorophenyl)-1H-indol-3-yl]-1,3-thiazol-2-yl]-N-(4-methoxyphenyl)imino-1H-indole-3-carboximidamide?
The InChIKey is BFEZOEXRGGSJHF-SRGJSOCWSA-N. The full InChI is InChI=1S/C33H23ClN6OS/c1-41-23-16-14-22(15-17-23)39-40-32(26-18-35-27-8-4-2-6-24(26)27)38-33-37-29(19-42-33)30-25-7-3-5-9-28(25)36-31(30)20-10-12-21(34)13-11-20/h2-19,35-36H,1H3/b38-32-,40-39+.
What are the key properties of N'-[4-[2-(4-chlorophenyl)-1H-indol-3-yl]-1,3-thiazol-2-yl]-N-(4-methoxyphenyl)imino-1H-indole-3-carboximidamide?
N'-[4-[2-(4-chlorophenyl)-1H-indol-3-yl]-1,3-thiazol-2-yl]-N-(4-methoxyphenyl)imino-1H-indole-3-carboximidamide has a molecular weight of 587.11 g/mol, XLogP of 9.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[2-(4-chlorophenyl)-1H-indol-3-yl]-1,3-thiazol-2-yl]-N-(4-methoxyphenyl)imino-1H-indole-3-carboximidamide is sourced from PubChem (CID 135951795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).