About [2-[5-bromo-3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]indol-1-yl]-6-(furan-2-yl)quinazolin-4-yl] piperazine-1-carboxylate
[2-[5-bromo-3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]indol-1-yl]-6-(furan-2-yl)quinazolin-4-yl] piperazine-1-carboxylate (PubChem CID 91121189) has the molecular formula C33H32BrN5O6
and a molecular weight of 674.55 g/mol. Its IUPAC name is [2-[5-bromo-3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]indol-1-yl]-6-(furan-2-yl)quinazolin-4-yl] piperazine-1-carboxylate.
Molecular Properties
| Compound Name | [2-[5-bromo-3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]indol-1-yl]-6-(furan-2-yl)quinazolin-4-yl] piperazine-1-carboxylate |
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| PubChem CID | 91121189 |
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| Molecular Formula | C33H32BrN5O6 |
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| Molecular Weight | 674.55 g/mol |
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| Exact Mass | 673.15 |
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| IUPAC Name | [2-[5-bromo-3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]indol-1-yl]-6-(furan-2-yl)quinazolin-4-yl] piperazine-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)CCC(=O)c1cn(-c2nc(OC(=O)N3CCNCC3)c3cc(-c4ccco4)ccc3n2)c2ccc(Br)cc12 |
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| InChI | InChI=1S/C33H32BrN5O6/c1-33(2,3)45-29(41)11-10-27(40)24-19-39(26-9-7-21(34)18-22(24)26)31-36-25-8-6-20(28-5-4-16-43-28)17-23(25)30(37-31)44-32(42)38-14-12-35-13-15-38/h4-9,16-19,35H,10-15H2,1-3H3 |
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| InChIKey | GAHRBVHBTXIMPH-UHFFFAOYSA-N |
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| XLogP | 6.30 |
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| TPSA | 128.79 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 674.55 |
| LogP ≤ 5 | 6.30 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of [2-[5-bromo-3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]indol-1-yl]-6-(furan-2-yl)quinazolin-4-yl] piperazine-1-carboxylate?
The IUPAC name of [2-[5-bromo-3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]indol-1-yl]-6-(furan-2-yl)quinazolin-4-yl] piperazine-1-carboxylate (CID 91121189) is [2-[5-bromo-3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]indol-1-yl]-6-(furan-2-yl)quinazolin-4-yl] piperazine-1-carboxylate.
What is the SMILES notation for [2-[5-bromo-3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]indol-1-yl]-6-(furan-2-yl)quinazolin-4-yl] piperazine-1-carboxylate?
The canonical SMILES for [2-[5-bromo-3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]indol-1-yl]-6-(furan-2-yl)quinazolin-4-yl] piperazine-1-carboxylate is CC(C)(C)OC(=O)CCC(=O)c1cn(-c2nc(OC(=O)N3CCNCC3)c3cc(-c4ccco4)ccc3n2)c2ccc(Br)cc12.
What is the InChIKey of [2-[5-bromo-3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]indol-1-yl]-6-(furan-2-yl)quinazolin-4-yl] piperazine-1-carboxylate?
The InChIKey is GAHRBVHBTXIMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32BrN5O6/c1-33(2,3)45-29(41)11-10-27(40)24-19-39(26-9-7-21(34)18-22(24)26)31-36-25-8-6-20(28-5-4-16-43-28)17-23(25)30(37-31)44-32(42)38-14-12-35-13-15-38/h4-9,16-19,35H,10-15H2,1-3H3.
What are the key properties of [2-[5-bromo-3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]indol-1-yl]-6-(furan-2-yl)quinazolin-4-yl] piperazine-1-carboxylate?
[2-[5-bromo-3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]indol-1-yl]-6-(furan-2-yl)quinazolin-4-yl] piperazine-1-carboxylate has a molecular weight of 674.55 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-bromo-3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]indol-1-yl]-6-(furan-2-yl)quinazolin-4-yl] piperazine-1-carboxylate is sourced from PubChem (CID 91121189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).