About methyl 3-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]anilino]-3-oxopropanoate
methyl 3-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]anilino]-3-oxopropanoate (PubChem CID 77309185) has the molecular formula C32H42N4O5
and a molecular weight of 562.71 g/mol. Its IUPAC name is methyl 3-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]anilino]-3-oxopropanoate.
Molecular Properties
| Compound Name | methyl 3-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]anilino]-3-oxopropanoate |
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| PubChem CID | 77309185 |
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| Molecular Formula | C32H42N4O5 |
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| Molecular Weight | 562.71 g/mol |
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| Exact Mass | 562.32 |
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| IUPAC Name | methyl 3-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]anilino]-3-oxopropanoate |
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| SMILES | COCCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(NC(=O)CC(=O)OC)cc3)C2)c(C)c2ccccc21 |
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| InChI | InChI=1S/C32H42N4O5/c1-22-27-9-4-5-10-28(27)36(16-7-17-40-2)32(22)24-8-6-15-35(21-24)30(38)19-25(33)18-23-11-13-26(14-12-23)34-29(37)20-31(39)41-3/h4-5,9-14,24-25H,6-8,15-21,33H2,1-3H3,(H,34,37) |
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| InChIKey | NDCPKQSLNHEKIP-UHFFFAOYSA-N |
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| XLogP | 4.15 |
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| TPSA | 115.89 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 562.71 |
| LogP ≤ 5 | 4.15 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 3-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]anilino]-3-oxopropanoate?
The IUPAC name of methyl 3-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]anilino]-3-oxopropanoate (CID 77309185) is methyl 3-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]anilino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]anilino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]anilino]-3-oxopropanoate is COCCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(NC(=O)CC(=O)OC)cc3)C2)c(C)c2ccccc21.
What is the InChIKey of methyl 3-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]anilino]-3-oxopropanoate?
The InChIKey is NDCPKQSLNHEKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O5/c1-22-27-9-4-5-10-28(27)36(16-7-17-40-2)32(22)24-8-6-15-35(21-24)30(38)19-25(33)18-23-11-13-26(14-12-23)34-29(37)20-31(39)41-3/h4-5,9-14,24-25H,6-8,15-21,33H2,1-3H3,(H,34,37).
What are the key properties of methyl 3-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]anilino]-3-oxopropanoate?
methyl 3-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]anilino]-3-oxopropanoate has a molecular weight of 562.71 g/mol, XLogP of 4.15, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]anilino]-3-oxopropanoate is sourced from PubChem (CID 77309185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).