About 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]acetamide
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]acetamide (PubChem CID 53470350) has the molecular formula C33H34ClN5O4
and a molecular weight of 600.12 g/mol. Its IUPAC name is 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]acetamide.
Molecular Properties
| Compound Name | 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]acetamide |
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| PubChem CID | 53470350 |
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| Molecular Formula | C33H34ClN5O4 |
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| Molecular Weight | 600.12 g/mol |
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| Exact Mass | 599.23 |
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| IUPAC Name | 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]acetamide |
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| SMILES | COc1ccc2c(c1)c(CC(=O)NCCN1CCC(n3c(=O)[nH]c4ccccc43)CC1)c(C)n2C(=O)c1ccc(Cl)cc1 |
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| InChI | InChI=1S/C33H34ClN5O4/c1-21-26(27-19-25(43-2)11-12-29(27)38(21)32(41)22-7-9-23(34)10-8-22)20-31(40)35-15-18-37-16-13-24(14-17-37)39-30-6-4-3-5-28(30)36-33(39)42/h3-12,19,24H,13-18,20H2,1-2H3,(H,35,40)(H,36,42) |
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| InChIKey | ZZCLHBIWXUKMSE-UHFFFAOYSA-N |
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| XLogP | 4.94 |
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| TPSA | 101.36 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 600.12 |
| LogP ≤ 5 | 4.94 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]acetamide?
The IUPAC name of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]acetamide (CID 53470350) is 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]acetamide.
What is the SMILES notation for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]acetamide?
The canonical SMILES for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]acetamide is COc1ccc2c(c1)c(CC(=O)NCCN1CCC(n3c(=O)[nH]c4ccccc43)CC1)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]acetamide?
The InChIKey is ZZCLHBIWXUKMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClN5O4/c1-21-26(27-19-25(43-2)11-12-29(27)38(21)32(41)22-7-9-23(34)10-8-22)20-31(40)35-15-18-37-16-13-24(14-17-37)39-30-6-4-3-5-28(30)36-33(39)42/h3-12,19,24H,13-18,20H2,1-2H3,(H,35,40)(H,36,42).
What are the key properties of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]acetamide?
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]acetamide has a molecular weight of 600.12 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]acetamide is sourced from PubChem (CID 53470350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).