About (2S)-2-[[4-[6-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]hexoxy]phenyl]methylamino]propanamide
(2S)-2-[[4-[6-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]hexoxy]phenyl]methylamino]propanamide (PubChem CID 162651101) has the molecular formula C35H44ClN5O2
and a molecular weight of 602.22 g/mol. Its IUPAC name is (2S)-2-[[4-[6-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]hexoxy]phenyl]methylamino]propanamide.
Molecular Properties
| Compound Name | (2S)-2-[[4-[6-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]hexoxy]phenyl]methylamino]propanamide |
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| PubChem CID | 162651101 |
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| Molecular Formula | C35H44ClN5O2 |
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| Molecular Weight | 602.22 g/mol |
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| Exact Mass | 601.32 |
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| IUPAC Name | (2S)-2-[[4-[6-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]hexoxy]phenyl]methylamino]propanamide |
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| SMILES | C[C@H](NCc1ccc(OCCCCCCN2CCN(c3cccc4c3ccn4Cc3cccc(Cl)c3)CC2)cc1)C(N)=O |
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| InChI | InChI=1S/C35H44ClN5O2/c1-27(35(37)42)38-25-28-12-14-31(15-13-28)43-23-5-3-2-4-17-39-19-21-40(22-20-39)33-10-7-11-34-32(33)16-18-41(34)26-29-8-6-9-30(36)24-29/h6-16,18,24,27,38H,2-5,17,19-23,25-26H2,1H3,(H2,37,42)/t27-/m0/s1 |
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| InChIKey | UUCSSYKNRCGJHQ-MHZLTWQESA-N |
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| XLogP | 6.07 |
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| TPSA | 75.76 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 602.22 |
| LogP ≤ 5 | 6.07 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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 (2S)-2-[[4-[6-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]hexoxy]phenyl]methylamino]propanamide?
The IUPAC name of (2S)-2-[[4-[6-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]hexoxy]phenyl]methylamino]propanamide (CID 162651101) is (2S)-2-[[4-[6-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]hexoxy]phenyl]methylamino]propanamide.
What is the SMILES notation for (2S)-2-[[4-[6-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]hexoxy]phenyl]methylamino]propanamide?
The canonical SMILES for (2S)-2-[[4-[6-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]hexoxy]phenyl]methylamino]propanamide is C[C@H](NCc1ccc(OCCCCCCN2CCN(c3cccc4c3ccn4Cc3cccc(Cl)c3)CC2)cc1)C(N)=O.
What is the InChIKey of (2S)-2-[[4-[6-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]hexoxy]phenyl]methylamino]propanamide?
The InChIKey is UUCSSYKNRCGJHQ-MHZLTWQESA-N. The full InChI is InChI=1S/C35H44ClN5O2/c1-27(35(37)42)38-25-28-12-14-31(15-13-28)43-23-5-3-2-4-17-39-19-21-40(22-20-39)33-10-7-11-34-32(33)16-18-41(34)26-29-8-6-9-30(36)24-29/h6-16,18,24,27,38H,2-5,17,19-23,25-26H2,1H3,(H2,37,42)/t27-/m0/s1.
What are the key properties of (2S)-2-[[4-[6-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]hexoxy]phenyl]methylamino]propanamide?
(2S)-2-[[4-[6-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]hexoxy]phenyl]methylamino]propanamide has a molecular weight of 602.22 g/mol, XLogP of 6.07, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[6-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]hexoxy]phenyl]methylamino]propanamide is sourced from PubChem (CID 162651101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).