About (2S)-2-[[4-[5-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]pentoxy]phenyl]methylamino]propanamide
(2S)-2-[[4-[5-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]pentoxy]phenyl]methylamino]propanamide (PubChem CID 162676054) has the molecular formula C34H42ClN5O2
and a molecular weight of 588.20 g/mol. Its IUPAC name is (2S)-2-[[4-[5-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]pentoxy]phenyl]methylamino]propanamide.
Molecular Properties
| Compound Name | (2S)-2-[[4-[5-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]pentoxy]phenyl]methylamino]propanamide |
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| PubChem CID | 162676054 |
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| Molecular Formula | C34H42ClN5O2 |
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| Molecular Weight | 588.20 g/mol |
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| Exact Mass | 587.30 |
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| IUPAC Name | (2S)-2-[[4-[5-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]pentoxy]phenyl]methylamino]propanamide |
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| SMILES | C[C@H](NCc1ccc(OCCCCCN2CCN(c3cccc4c3ccn4Cc3cccc(Cl)c3)CC2)cc1)C(N)=O |
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| InChI | InChI=1S/C34H42ClN5O2/c1-26(34(36)41)37-24-27-11-13-30(14-12-27)42-22-4-2-3-16-38-18-20-39(21-19-38)32-9-6-10-33-31(32)15-17-40(33)25-28-7-5-8-29(35)23-28/h5-15,17,23,26,37H,2-4,16,18-22,24-25H2,1H3,(H2,36,41)/t26-/m0/s1 |
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| InChIKey | OFATVJAEJSKMMU-SANMLTNESA-N |
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| XLogP | 5.68 |
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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 | 14 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 588.20 |
| LogP ≤ 5 | 5.68 |
| 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-[5-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]pentoxy]phenyl]methylamino]propanamide?
The IUPAC name of (2S)-2-[[4-[5-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]pentoxy]phenyl]methylamino]propanamide (CID 162676054) is (2S)-2-[[4-[5-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]pentoxy]phenyl]methylamino]propanamide.
What is the SMILES notation for (2S)-2-[[4-[5-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]pentoxy]phenyl]methylamino]propanamide?
The canonical SMILES for (2S)-2-[[4-[5-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]pentoxy]phenyl]methylamino]propanamide is C[C@H](NCc1ccc(OCCCCCN2CCN(c3cccc4c3ccn4Cc3cccc(Cl)c3)CC2)cc1)C(N)=O.
What is the InChIKey of (2S)-2-[[4-[5-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]pentoxy]phenyl]methylamino]propanamide?
The InChIKey is OFATVJAEJSKMMU-SANMLTNESA-N. The full InChI is InChI=1S/C34H42ClN5O2/c1-26(34(36)41)37-24-27-11-13-30(14-12-27)42-22-4-2-3-16-38-18-20-39(21-19-38)32-9-6-10-33-31(32)15-17-40(33)25-28-7-5-8-29(35)23-28/h5-15,17,23,26,37H,2-4,16,18-22,24-25H2,1H3,(H2,36,41)/t26-/m0/s1.
What are the key properties of (2S)-2-[[4-[5-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]pentoxy]phenyl]methylamino]propanamide?
(2S)-2-[[4-[5-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]pentoxy]phenyl]methylamino]propanamide has a molecular weight of 588.20 g/mol, XLogP of 5.68, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[5-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]pentoxy]phenyl]methylamino]propanamide is sourced from PubChem (CID 162676054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).