About [4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]indol-1-yl]phenyl]methanamine
[4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]indol-1-yl]phenyl]methanamine (PubChem CID 129200983) has the molecular formula C34H34ClFN4O
and a molecular weight of 569.12 g/mol. Its IUPAC name is [4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]indol-1-yl]phenyl]methanamine.
Molecular Properties
| Compound Name | [4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]indol-1-yl]phenyl]methanamine |
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| PubChem CID | 129200983 |
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| Molecular Formula | C34H34ClFN4O |
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| Molecular Weight | 569.12 g/mol |
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| Exact Mass | 568.24 |
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| IUPAC Name | [4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]indol-1-yl]phenyl]methanamine |
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| SMILES | NCc1ccc(-n2cc(-c3ccc(OCF)cc3)c3cc(CN4CCN(Cc5ccccc5Cl)CC4)ccc32)cc1 |
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| InChI | InChI=1S/C34H34ClFN4O/c35-33-4-2-1-3-28(33)22-39-17-15-38(16-18-39)21-26-7-14-34-31(19-26)32(27-8-12-30(13-9-27)41-24-36)23-40(34)29-10-5-25(20-37)6-11-29/h1-14,19,23H,15-18,20-22,24,37H2 |
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| InChIKey | ZNVMEQOLMZXCPP-UHFFFAOYSA-N |
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| XLogP | 7.03 |
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| TPSA | 46.66 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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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 | 569.12 |
| LogP ≤ 5 | 7.03 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of [4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]indol-1-yl]phenyl]methanamine?
The IUPAC name of [4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]indol-1-yl]phenyl]methanamine (CID 129200983) is [4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]indol-1-yl]phenyl]methanamine.
What is the SMILES notation for [4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]indol-1-yl]phenyl]methanamine?
The canonical SMILES for [4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]indol-1-yl]phenyl]methanamine is NCc1ccc(-n2cc(-c3ccc(OCF)cc3)c3cc(CN4CCN(Cc5ccccc5Cl)CC4)ccc32)cc1.
What is the InChIKey of [4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]indol-1-yl]phenyl]methanamine?
The InChIKey is ZNVMEQOLMZXCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClFN4O/c35-33-4-2-1-3-28(33)22-39-17-15-38(16-18-39)21-26-7-14-34-31(19-26)32(27-8-12-30(13-9-27)41-24-36)23-40(34)29-10-5-25(20-37)6-11-29/h1-14,19,23H,15-18,20-22,24,37H2.
What are the key properties of [4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]indol-1-yl]phenyl]methanamine?
[4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]indol-1-yl]phenyl]methanamine has a molecular weight of 569.12 g/mol, XLogP of 7.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]indol-1-yl]phenyl]methanamine is sourced from PubChem (CID 129200983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).