About tert-butyl N-[2-[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenoxy]ethyl]carbamate
tert-butyl N-[2-[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenoxy]ethyl]carbamate (PubChem CID 155777215) has the molecular formula C32H39N5O3
and a molecular weight of 541.70 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenoxy]ethyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[2-[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenoxy]ethyl]carbamate |
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| PubChem CID | 155777215 |
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| Molecular Formula | C32H39N5O3 |
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| Molecular Weight | 541.70 g/mol |
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| Exact Mass | 541.31 |
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| IUPAC Name | tert-butyl N-[2-[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenoxy]ethyl]carbamate |
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| SMILES | Cc1cc(-c2cnc3[nH]cc(-c4ccc(OCCNC(=O)OC(C)(C)C)cc4)c3c2)ccc1N1CCN(C)CC1 |
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| InChI | InChI=1S/C32H39N5O3/c1-22-18-24(8-11-29(22)37-15-13-36(5)14-16-37)25-19-27-28(21-35-30(27)34-20-25)23-6-9-26(10-7-23)39-17-12-33-31(38)40-32(2,3)4/h6-11,18-21H,12-17H2,1-5H3,(H,33,38)(H,34,35) |
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| InChIKey | KYJBEVBCVVIDLS-UHFFFAOYSA-N |
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| XLogP | 5.86 |
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| TPSA | 82.72 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 541.70 |
| LogP ≤ 5 | 5.86 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze tert-butyl N-[2-[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenoxy]ethyl]carbamate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[2-[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenoxy]ethyl]carbamate (CID 155777215) is tert-butyl N-[2-[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenoxy]ethyl]carbamate is Cc1cc(-c2cnc3[nH]cc(-c4ccc(OCCNC(=O)OC(C)(C)C)cc4)c3c2)ccc1N1CCN(C)CC1.
What is the InChIKey of tert-butyl N-[2-[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenoxy]ethyl]carbamate?
The InChIKey is KYJBEVBCVVIDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O3/c1-22-18-24(8-11-29(22)37-15-13-36(5)14-16-37)25-19-27-28(21-35-30(27)34-20-25)23-6-9-26(10-7-23)39-17-12-33-31(38)40-32(2,3)4/h6-11,18-21H,12-17H2,1-5H3,(H,33,38)(H,34,35).
What are the key properties of tert-butyl N-[2-[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenoxy]ethyl]carbamate?
tert-butyl N-[2-[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenoxy]ethyl]carbamate has a molecular weight of 541.70 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenoxy]ethyl]carbamate is sourced from PubChem (CID 155777215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).