About ethyl 2-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate
ethyl 2-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate (PubChem CID 140752289) has the molecular formula C26H27BrN4O3
and a molecular weight of 523.43 g/mol. Its IUPAC name is ethyl 2-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate.
Molecular Properties
| Compound Name | ethyl 2-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate |
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| PubChem CID | 140752289 |
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| Molecular Formula | C26H27BrN4O3 |
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| Molecular Weight | 523.43 g/mol |
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| Exact Mass | 522.13 |
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| IUPAC Name | ethyl 2-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate |
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| SMILES | [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCC(CC(=O)OCC)C3)c3ncc(Br)cc32)cc1 |
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| InChI | InChI=1S/C26H27BrN4O3/c1-4-34-24(33)12-18-6-5-11-30(15-18)16-23(32)25-17(2)31(21-9-7-20(28-3)8-10-21)22-13-19(27)14-29-26(22)25/h7-10,13-14,18H,4-6,11-12,15-16H2,1-2H3 |
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| InChIKey | MIFYBPUMQQTTNO-UHFFFAOYSA-N |
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| XLogP | 5.50 |
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| TPSA | 68.79 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 523.43 |
| LogP ≤ 5 | 5.50 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 2-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate?
The IUPAC name of ethyl 2-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate (CID 140752289) is ethyl 2-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCC(CC(=O)OCC)C3)c3ncc(Br)cc32)cc1.
What is the InChIKey of ethyl 2-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate?
The InChIKey is MIFYBPUMQQTTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN4O3/c1-4-34-24(33)12-18-6-5-11-30(15-18)16-23(32)25-17(2)31(21-9-7-20(28-3)8-10-21)22-13-19(27)14-29-26(22)25/h7-10,13-14,18H,4-6,11-12,15-16H2,1-2H3.
What are the key properties of ethyl 2-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate?
ethyl 2-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate has a molecular weight of 523.43 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate is sourced from PubChem (CID 140752289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).