About (E)-N-[5-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]anilino]pentyl]-3-pyridin-3-ylprop-2-enamide
(E)-N-[5-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]anilino]pentyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 134562941) has the molecular formula C33H41N5O
and a molecular weight of 523.73 g/mol. Its IUPAC name is (E)-N-[5-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]anilino]pentyl]-3-pyridin-3-ylprop-2-enamide.
Molecular Properties
| Compound Name | (E)-N-[5-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]anilino]pentyl]-3-pyridin-3-ylprop-2-enamide |
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| PubChem CID | 134562941 |
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| Molecular Formula | C33H41N5O |
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| Molecular Weight | 523.73 g/mol |
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| Exact Mass | 523.33 |
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| IUPAC Name | (E)-N-[5-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]anilino]pentyl]-3-pyridin-3-ylprop-2-enamide |
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| SMILES | CC(C)N(CCc1c[nH]c2ccccc12)Cc1ccc(NCCCCCNC(=O)/C=C/c2cccnc2)cc1 |
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| InChI | InChI=1S/C33H41N5O/c1-26(2)38(22-18-29-24-37-32-11-5-4-10-31(29)32)25-28-12-15-30(16-13-28)35-20-6-3-7-21-36-33(39)17-14-27-9-8-19-34-23-27/h4-5,8-17,19,23-24,26,35,37H,3,6-7,18,20-22,25H2,1-2H3,(H,36,39)/b17-14+ |
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| InChIKey | GGNQLDGHZXOOSQ-SAPNQHFASA-N |
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| XLogP | 6.43 |
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| TPSA | 73.05 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 523.73 |
| LogP ≤ 5 | 6.43 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-N-[5-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]anilino]pentyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[5-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]anilino]pentyl]-3-pyridin-3-ylprop-2-enamide (CID 134562941) is (E)-N-[5-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]anilino]pentyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[5-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]anilino]pentyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[5-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]anilino]pentyl]-3-pyridin-3-ylprop-2-enamide is CC(C)N(CCc1c[nH]c2ccccc12)Cc1ccc(NCCCCCNC(=O)/C=C/c2cccnc2)cc1.
What is the InChIKey of (E)-N-[5-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]anilino]pentyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is GGNQLDGHZXOOSQ-SAPNQHFASA-N. The full InChI is InChI=1S/C33H41N5O/c1-26(2)38(22-18-29-24-37-32-11-5-4-10-31(29)32)25-28-12-15-30(16-13-28)35-20-6-3-7-21-36-33(39)17-14-27-9-8-19-34-23-27/h4-5,8-17,19,23-24,26,35,37H,3,6-7,18,20-22,25H2,1-2H3,(H,36,39)/b17-14+.
What are the key properties of (E)-N-[5-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]anilino]pentyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[5-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]anilino]pentyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 523.73 g/mol, XLogP of 6.43, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]anilino]pentyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 134562941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).