About 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;ethane;2-oxo-2-[4-(2-propan-2-ylindazol-5-yl)phenyl]acetamide
1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;ethane;2-oxo-2-[4-(2-propan-2-ylindazol-5-yl)phenyl]acetamide (PubChem CID 144811407) has the molecular formula C36H45ClN4O3
and a molecular weight of 617.23 g/mol. Its IUPAC name is 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;ethane;2-oxo-2-[4-(2-propan-2-ylindazol-5-yl)phenyl]acetamide.
Molecular Properties
| Compound Name | 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;ethane;2-oxo-2-[4-(2-propan-2-ylindazol-5-yl)phenyl]acetamide |
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| PubChem CID | 144811407 |
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| Molecular Formula | C36H45ClN4O3 |
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| Molecular Weight | 617.23 g/mol |
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| Exact Mass | 616.32 |
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| IUPAC Name | 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;ethane;2-oxo-2-[4-(2-propan-2-ylindazol-5-yl)phenyl]acetamide |
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| SMILES | CC.CC(C)n1cc2cc(-c3ccc(C(=O)C(N)=O)cc3)ccc2n1.Clc1cc(CCCN2CCCC2)ccc1OC1CC1 |
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| InChI | InChI=1S/C18H17N3O2.C16H22ClNO.C2H6/c1-11(2)21-10-15-9-14(7-8-16(15)20-21)12-3-5-13(6-4-12)17(22)18(19)23;17-15-12-13(4-3-11-18-9-1-2-10-18)5-8-16(15)19-14-6-7-14;1-2/h3-11H,1-2H3,(H2,19,23);5,8,12,14H,1-4,6-7,9-11H2;1-2H3 |
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| InChIKey | JWRJHCDOEKZOKO-UHFFFAOYSA-N |
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| XLogP | 7.89 |
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| TPSA | 90.45 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 617.23 |
| LogP ≤ 5 | 7.89 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;ethane;2-oxo-2-[4-(2-propan-2-ylindazol-5-yl)phenyl]acetamide?
The IUPAC name of 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;ethane;2-oxo-2-[4-(2-propan-2-ylindazol-5-yl)phenyl]acetamide (CID 144811407) is 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;ethane;2-oxo-2-[4-(2-propan-2-ylindazol-5-yl)phenyl]acetamide.
What is the SMILES notation for 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;ethane;2-oxo-2-[4-(2-propan-2-ylindazol-5-yl)phenyl]acetamide?
The canonical SMILES for 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;ethane;2-oxo-2-[4-(2-propan-2-ylindazol-5-yl)phenyl]acetamide is CC.CC(C)n1cc2cc(-c3ccc(C(=O)C(N)=O)cc3)ccc2n1.Clc1cc(CCCN2CCCC2)ccc1OC1CC1.
What is the InChIKey of 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;ethane;2-oxo-2-[4-(2-propan-2-ylindazol-5-yl)phenyl]acetamide?
The InChIKey is JWRJHCDOEKZOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2.C16H22ClNO.C2H6/c1-11(2)21-10-15-9-14(7-8-16(15)20-21)12-3-5-13(6-4-12)17(22)18(19)23;17-15-12-13(4-3-11-18-9-1-2-10-18)5-8-16(15)19-14-6-7-14;1-2/h3-11H,1-2H3,(H2,19,23);5,8,12,14H,1-4,6-7,9-11H2;1-2H3.
What are the key properties of 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;ethane;2-oxo-2-[4-(2-propan-2-ylindazol-5-yl)phenyl]acetamide?
1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;ethane;2-oxo-2-[4-(2-propan-2-ylindazol-5-yl)phenyl]acetamide has a molecular weight of 617.23 g/mol, XLogP of 7.89, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;ethane;2-oxo-2-[4-(2-propan-2-ylindazol-5-yl)phenyl]acetamide is sourced from PubChem (CID 144811407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).