About tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-6-[(3,5-dichlorophenyl)sulfonylamino]indole-1-carboxylate
tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-6-[(3,5-dichlorophenyl)sulfonylamino]indole-1-carboxylate (PubChem CID 59335054) has the molecular formula C30H35Cl2N3O9S
and a molecular weight of 684.60 g/mol. Its IUPAC name is tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-6-[(3,5-dichlorophenyl)sulfonylamino]indole-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-6-[(3,5-dichlorophenyl)sulfonylamino]indole-1-carboxylate |
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| PubChem CID | 59335054 |
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| Molecular Formula | C30H35Cl2N3O9S |
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| Molecular Weight | 684.60 g/mol |
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| Exact Mass | 683.15 |
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| IUPAC Name | tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-6-[(3,5-dichlorophenyl)sulfonylamino]indole-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(=O)c1cn(C(=O)OC(C)(C)C)c2cc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)ccc12 |
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| InChI | InChI=1S/C30H35Cl2N3O9S/c1-28(2,3)42-25(37)34-16-22(24(36)35(26(38)43-29(4,5)6)27(39)44-30(7,8)9)21-11-10-19(15-23(21)34)33-45(40,41)20-13-17(31)12-18(32)14-20/h10-16,33H,1-9H3 |
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| InChIKey | URUJOZWTWUCAJF-UHFFFAOYSA-N |
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| XLogP | 7.84 |
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| TPSA | 150.31 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 4 |
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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 | 684.60 |
| LogP ≤ 5 | 7.84 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-6-[(3,5-dichlorophenyl)sulfonylamino]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-6-[(3,5-dichlorophenyl)sulfonylamino]indole-1-carboxylate (CID 59335054) is tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-6-[(3,5-dichlorophenyl)sulfonylamino]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-6-[(3,5-dichlorophenyl)sulfonylamino]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-6-[(3,5-dichlorophenyl)sulfonylamino]indole-1-carboxylate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(=O)c1cn(C(=O)OC(C)(C)C)c2cc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)ccc12.
What is the InChIKey of tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-6-[(3,5-dichlorophenyl)sulfonylamino]indole-1-carboxylate?
The InChIKey is URUJOZWTWUCAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Cl2N3O9S/c1-28(2,3)42-25(37)34-16-22(24(36)35(26(38)43-29(4,5)6)27(39)44-30(7,8)9)21-11-10-19(15-23(21)34)33-45(40,41)20-13-17(31)12-18(32)14-20/h10-16,33H,1-9H3.
What are the key properties of tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-6-[(3,5-dichlorophenyl)sulfonylamino]indole-1-carboxylate?
tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-6-[(3,5-dichlorophenyl)sulfonylamino]indole-1-carboxylate has a molecular weight of 684.60 g/mol, XLogP of 7.84, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-6-[(3,5-dichlorophenyl)sulfonylamino]indole-1-carboxylate is sourced from PubChem (CID 59335054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).