About N-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
N-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide (PubChem CID 166173213) has the molecular formula C26H19ClN6O4
and a molecular weight of 514.93 g/mol. Its IUPAC name is N-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide.
Molecular Properties
| Compound Name | N-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide |
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| PubChem CID | 166173213 |
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| Molecular Formula | C26H19ClN6O4 |
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| Molecular Weight | 514.93 g/mol |
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| Exact Mass | 514.12 |
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| IUPAC Name | N-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide |
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| SMILES | O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)N/N=C/c1cn(Cc2ccc(Cl)cc2)c2ccccc12 |
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| InChI | InChI=1S/C26H19ClN6O4/c27-19-7-5-17(6-8-19)13-31-14-18(21-3-1-2-4-24(21)31)12-29-30-25(34)15-32-16-28-23-11-20(33(36)37)9-10-22(23)26(32)35/h1-12,14,16H,13,15H2,(H,30,34)/b29-12+ |
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| InChIKey | ULVWTXPJLWHJEF-XKJRVUDJSA-N |
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| XLogP | 4.11 |
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| TPSA | 124.42 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 514.93 |
| LogP ≤ 5 | 4.11 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
The IUPAC name of N-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide (CID 166173213) is N-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide.
What is the SMILES notation for N-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
The canonical SMILES for N-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide is O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)N/N=C/c1cn(Cc2ccc(Cl)cc2)c2ccccc12.
What is the InChIKey of N-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
The InChIKey is ULVWTXPJLWHJEF-XKJRVUDJSA-N. The full InChI is InChI=1S/C26H19ClN6O4/c27-19-7-5-17(6-8-19)13-31-14-18(21-3-1-2-4-24(21)31)12-29-30-25(34)15-32-16-28-23-11-20(33(36)37)9-10-22(23)26(32)35/h1-12,14,16H,13,15H2,(H,30,34)/b29-12+.
What are the key properties of N-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
N-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide has a molecular weight of 514.93 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide is sourced from PubChem (CID 166173213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).