About 2-[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-(4-methoxyphenyl)acetaldehyde
2-[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-(4-methoxyphenyl)acetaldehyde (PubChem CID 57452680) has the molecular formula C31H34N4O2
and a molecular weight of 494.64 g/mol. Its IUPAC name is 2-[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-(4-methoxyphenyl)acetaldehyde.
Molecular Properties
| Compound Name | 2-[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-(4-methoxyphenyl)acetaldehyde |
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| PubChem CID | 57452680 |
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| Molecular Formula | C31H34N4O2 |
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| Molecular Weight | 494.64 g/mol |
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| Exact Mass | 494.27 |
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| IUPAC Name | 2-[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-(4-methoxyphenyl)acetaldehyde |
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| SMILES | COc1ccc(C(C=O)N2c3ccccc3CCC2CN2CCN(c3cccc4[nH]ccc34)CC2)cc1 |
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| InChI | InChI=1S/C31H34N4O2/c1-37-26-13-10-24(11-14-26)31(22-36)35-25(12-9-23-5-2-3-7-29(23)35)21-33-17-19-34(20-18-33)30-8-4-6-28-27(30)15-16-32-28/h2-8,10-11,13-16,22,25,31-32H,9,12,17-21H2,1H3 |
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| InChIKey | DXSZFLTTYRSPIQ-UHFFFAOYSA-N |
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| XLogP | 5.06 |
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| TPSA | 51.81 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 494.64 |
| LogP ≤ 5 | 5.06 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-(4-methoxyphenyl)acetaldehyde?
The IUPAC name of 2-[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-(4-methoxyphenyl)acetaldehyde (CID 57452680) is 2-[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-(4-methoxyphenyl)acetaldehyde.
What is the SMILES notation for 2-[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-(4-methoxyphenyl)acetaldehyde?
The canonical SMILES for 2-[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-(4-methoxyphenyl)acetaldehyde is COc1ccc(C(C=O)N2c3ccccc3CCC2CN2CCN(c3cccc4[nH]ccc34)CC2)cc1.
What is the InChIKey of 2-[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-(4-methoxyphenyl)acetaldehyde?
The InChIKey is DXSZFLTTYRSPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O2/c1-37-26-13-10-24(11-14-26)31(22-36)35-25(12-9-23-5-2-3-7-29(23)35)21-33-17-19-34(20-18-33)30-8-4-6-28-27(30)15-16-32-28/h2-8,10-11,13-16,22,25,31-32H,9,12,17-21H2,1H3.
What are the key properties of 2-[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-(4-methoxyphenyl)acetaldehyde?
2-[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-(4-methoxyphenyl)acetaldehyde has a molecular weight of 494.64 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-(4-methoxyphenyl)acetaldehyde is sourced from PubChem (CID 57452680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).