About 2-[1-[[2-[5-[2-[anilino(cyano)methyl]phenoxy]pentoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide
2-[1-[[2-[5-[2-[anilino(cyano)methyl]phenoxy]pentoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide (PubChem CID 73056342) has the molecular formula C38H40N4O4
and a molecular weight of 616.76 g/mol. Its IUPAC name is 2-[1-[[2-[5-[2-[anilino(cyano)methyl]phenoxy]pentoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide.
Molecular Properties
| Compound Name | 2-[1-[[2-[5-[2-[anilino(cyano)methyl]phenoxy]pentoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide |
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| PubChem CID | 73056342 |
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| Molecular Formula | C38H40N4O4 |
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| Molecular Weight | 616.76 g/mol |
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| Exact Mass | 616.30 |
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| IUPAC Name | 2-[1-[[2-[5-[2-[anilino(cyano)methyl]phenoxy]pentoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide |
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| SMILES | COc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccc1OCCCCCOc1ccccc1C(C#N)Nc1ccccc1 |
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| InChI | InChI=1S/C38H40N4O4/c1-27-32(24-38(40)43)33-23-30(44-2)19-20-35(33)42(27)26-28-13-7-9-17-36(28)45-21-11-4-12-22-46-37-18-10-8-16-31(37)34(25-39)41-29-14-5-3-6-15-29/h3,5-10,13-20,23,34,41H,4,11-12,21-22,24,26H2,1-2H3,(H2,40,43) |
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| InChIKey | LEWPHGNKNSMFNO-UHFFFAOYSA-N |
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| XLogP | 7.34 |
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| TPSA | 111.53 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 616.76 |
| LogP ≤ 5 | 7.34 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[1-[[2-[5-[2-[anilino(cyano)methyl]phenoxy]pentoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide?
The IUPAC name of 2-[1-[[2-[5-[2-[anilino(cyano)methyl]phenoxy]pentoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide (CID 73056342) is 2-[1-[[2-[5-[2-[anilino(cyano)methyl]phenoxy]pentoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide.
What is the SMILES notation for 2-[1-[[2-[5-[2-[anilino(cyano)methyl]phenoxy]pentoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide?
The canonical SMILES for 2-[1-[[2-[5-[2-[anilino(cyano)methyl]phenoxy]pentoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide is COc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccc1OCCCCCOc1ccccc1C(C#N)Nc1ccccc1.
What is the InChIKey of 2-[1-[[2-[5-[2-[anilino(cyano)methyl]phenoxy]pentoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide?
The InChIKey is LEWPHGNKNSMFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N4O4/c1-27-32(24-38(40)43)33-23-30(44-2)19-20-35(33)42(27)26-28-13-7-9-17-36(28)45-21-11-4-12-22-46-37-18-10-8-16-31(37)34(25-39)41-29-14-5-3-6-15-29/h3,5-10,13-20,23,34,41H,4,11-12,21-22,24,26H2,1-2H3,(H2,40,43).
What are the key properties of 2-[1-[[2-[5-[2-[anilino(cyano)methyl]phenoxy]pentoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide?
2-[1-[[2-[5-[2-[anilino(cyano)methyl]phenoxy]pentoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide has a molecular weight of 616.76 g/mol, XLogP of 7.34, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-[5-[2-[anilino(cyano)methyl]phenoxy]pentoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide is sourced from PubChem (CID 73056342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).