About [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate
[(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate (PubChem CID 70666707) has the molecular formula C30H35N5O3
and a molecular weight of 513.64 g/mol. Its IUPAC name is [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate.
Molecular Properties
| Compound Name | [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate |
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| PubChem CID | 70666707 |
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| Molecular Formula | C30H35N5O3 |
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| Molecular Weight | 513.64 g/mol |
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| Exact Mass | 513.27 |
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| IUPAC Name | [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate |
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| SMILES | C[C@@H](OC(=O)Nc1ccc(-c2c(N)c3ccc(OCCCn4ccnc4)cc3n2C2CCC2)cc1)C1CC1 |
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| InChI | InChI=1S/C30H35N5O3/c1-20(21-6-7-21)38-30(36)33-23-10-8-22(9-11-23)29-28(31)26-13-12-25(18-27(26)35(29)24-4-2-5-24)37-17-3-15-34-16-14-32-19-34/h8-14,16,18-21,24H,2-7,15,17,31H2,1H3,(H,33,36)/t20-/m1/s1 |
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| InChIKey | AFTAAZRYRQGIAQ-HXUWFJFHSA-N |
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| XLogP | 6.63 |
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| TPSA | 96.33 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 513.64 |
| LogP ≤ 5 | 6.63 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate?
The IUPAC name of [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate (CID 70666707) is [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate.
What is the SMILES notation for [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate?
The canonical SMILES for [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate is C[C@@H](OC(=O)Nc1ccc(-c2c(N)c3ccc(OCCCn4ccnc4)cc3n2C2CCC2)cc1)C1CC1.
What is the InChIKey of [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate?
The InChIKey is AFTAAZRYRQGIAQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H35N5O3/c1-20(21-6-7-21)38-30(36)33-23-10-8-22(9-11-23)29-28(31)26-13-12-25(18-27(26)35(29)24-4-2-5-24)37-17-3-15-34-16-14-32-19-34/h8-14,16,18-21,24H,2-7,15,17,31H2,1H3,(H,33,36)/t20-/m1/s1.
What are the key properties of [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate?
[(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate has a molecular weight of 513.64 g/mol, XLogP of 6.63, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-(3-imidazol-1-ylpropoxy)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 70666707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).