About ethyl 3-[2-(tert-butylamino)-1-[(3,4-difluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate
ethyl 3-[2-(tert-butylamino)-1-[(3,4-difluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate (PubChem CID 87111136) has the molecular formula C25H26ClF2N3O4
and a molecular weight of 505.95 g/mol. Its IUPAC name is ethyl 3-[2-(tert-butylamino)-1-[(3,4-difluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate.
Molecular Properties
| Compound Name | ethyl 3-[2-(tert-butylamino)-1-[(3,4-difluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate |
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| PubChem CID | 87111136 |
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| Molecular Formula | C25H26ClF2N3O4 |
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| Molecular Weight | 505.95 g/mol |
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| Exact Mass | 505.16 |
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| IUPAC Name | ethyl 3-[2-(tert-butylamino)-1-[(3,4-difluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate |
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| SMILES | CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NC(C)(C)C)N(C=O)Cc1ccc(F)c(F)c1 |
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| InChI | InChI=1S/C25H26ClF2N3O4/c1-5-35-24(34)21-20(16-8-7-15(26)11-19(16)29-21)22(23(33)30-25(2,3)4)31(13-32)12-14-6-9-17(27)18(28)10-14/h6-11,13,22,29H,5,12H2,1-4H3,(H,30,33) |
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| InChIKey | ZQRVCVBRDVFZAF-UHFFFAOYSA-N |
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| XLogP | 4.89 |
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| TPSA | 91.50 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 505.95 |
| LogP ≤ 5 | 4.89 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 3-[2-(tert-butylamino)-1-[(3,4-difluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[2-(tert-butylamino)-1-[(3,4-difluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate (CID 87111136) is ethyl 3-[2-(tert-butylamino)-1-[(3,4-difluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[2-(tert-butylamino)-1-[(3,4-difluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[2-(tert-butylamino)-1-[(3,4-difluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NC(C)(C)C)N(C=O)Cc1ccc(F)c(F)c1.
What is the InChIKey of ethyl 3-[2-(tert-butylamino)-1-[(3,4-difluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate?
The InChIKey is ZQRVCVBRDVFZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF2N3O4/c1-5-35-24(34)21-20(16-8-7-15(26)11-19(16)29-21)22(23(33)30-25(2,3)4)31(13-32)12-14-6-9-17(27)18(28)10-14/h6-11,13,22,29H,5,12H2,1-4H3,(H,30,33).
What are the key properties of ethyl 3-[2-(tert-butylamino)-1-[(3,4-difluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate?
ethyl 3-[2-(tert-butylamino)-1-[(3,4-difluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate has a molecular weight of 505.95 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(tert-butylamino)-1-[(3,4-difluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate is sourced from PubChem (CID 87111136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).