About tert-butyl N-[butan-2-yl-[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]amino]carbamate
tert-butyl N-[butan-2-yl-[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]amino]carbamate (PubChem CID 163363121) has the molecular formula C30H30Cl2N4O5
and a molecular weight of 597.50 g/mol. Its IUPAC name is tert-butyl N-[butan-2-yl-[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]amino]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[butan-2-yl-[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]amino]carbamate |
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| PubChem CID | 163363121 |
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| Molecular Formula | C30H30Cl2N4O5 |
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| Molecular Weight | 597.50 g/mol |
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| Exact Mass | 596.16 |
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| IUPAC Name | tert-butyl N-[butan-2-yl-[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]amino]carbamate |
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| SMILES | CCC(C)N(NC(=O)OC(C)(C)C)C(=O)c1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c2c1Cl |
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| InChI | InChI=1S/C30H30Cl2N4O5/c1-6-17(2)36(35-29(39)41-30(3,4)5)28(38)22-16-34-27-24(25(22)32)21(15-33-27)26(37)20-13-12-19(14-23(20)31)40-18-10-8-7-9-11-18/h7-17H,6H2,1-5H3,(H,33,34)(H,35,39) |
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| InChIKey | NLCMLDKHDPVISK-UHFFFAOYSA-N |
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| XLogP | 7.57 |
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| TPSA | 113.62 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 | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 597.50 |
| LogP ≤ 5 | 7.57 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[butan-2-yl-[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]amino]carbamate?
The IUPAC name of tert-butyl N-[butan-2-yl-[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]amino]carbamate (CID 163363121) is tert-butyl N-[butan-2-yl-[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[butan-2-yl-[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[butan-2-yl-[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]amino]carbamate is CCC(C)N(NC(=O)OC(C)(C)C)C(=O)c1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c2c1Cl.
What is the InChIKey of tert-butyl N-[butan-2-yl-[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]amino]carbamate?
The InChIKey is NLCMLDKHDPVISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2N4O5/c1-6-17(2)36(35-29(39)41-30(3,4)5)28(38)22-16-34-27-24(25(22)32)21(15-33-27)26(37)20-13-12-19(14-23(20)31)40-18-10-8-7-9-11-18/h7-17H,6H2,1-5H3,(H,33,34)(H,35,39).
What are the key properties of tert-butyl N-[butan-2-yl-[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]amino]carbamate?
tert-butyl N-[butan-2-yl-[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]amino]carbamate has a molecular weight of 597.50 g/mol, XLogP of 7.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[butan-2-yl-[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]amino]carbamate is sourced from PubChem (CID 163363121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).