About N'-ethyl-N'-[[4-[[(5-methoxy-1H-indol-3-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)ethane-1,2-diamine
N'-ethyl-N'-[[4-[[(5-methoxy-1H-indol-3-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)ethane-1,2-diamine (PubChem CID 71125850) has the molecular formula C28H35N5O
and a molecular weight of 457.62 g/mol. Its IUPAC name is N'-ethyl-N'-[[4-[[(5-methoxy-1H-indol-3-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)ethane-1,2-diamine.
Molecular Properties
| Compound Name | N'-ethyl-N'-[[4-[[(5-methoxy-1H-indol-3-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)ethane-1,2-diamine |
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| PubChem CID | 71125850 |
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| Molecular Formula | C28H35N5O |
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| Molecular Weight | 457.62 g/mol |
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| Exact Mass | 457.28 |
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| IUPAC Name | N'-ethyl-N'-[[4-[[(5-methoxy-1H-indol-3-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)ethane-1,2-diamine |
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| SMILES | CCN(CCNCc1ccccn1)Cc1ccc(CNCc2c[nH]c3ccc(OC)cc23)cc1 |
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| InChI | InChI=1S/C28H35N5O/c1-3-33(15-14-29-20-25-6-4-5-13-31-25)21-23-9-7-22(8-10-23)17-30-18-24-19-32-28-12-11-26(34-2)16-27(24)28/h4-13,16,19,29-30,32H,3,14-15,17-18,20-21H2,1-2H3 |
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| InChIKey | XTMROILSSOGTBS-UHFFFAOYSA-N |
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| XLogP | 4.47 |
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| TPSA | 65.21 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 457.62 |
| LogP ≤ 5 | 4.47 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
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 N'-ethyl-N'-[[4-[[(5-methoxy-1H-indol-3-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)ethane-1,2-diamine?
The IUPAC name of N'-ethyl-N'-[[4-[[(5-methoxy-1H-indol-3-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)ethane-1,2-diamine (CID 71125850) is N'-ethyl-N'-[[4-[[(5-methoxy-1H-indol-3-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-ethyl-N'-[[4-[[(5-methoxy-1H-indol-3-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)ethane-1,2-diamine?
The canonical SMILES for N'-ethyl-N'-[[4-[[(5-methoxy-1H-indol-3-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)ethane-1,2-diamine is CCN(CCNCc1ccccn1)Cc1ccc(CNCc2c[nH]c3ccc(OC)cc23)cc1.
What is the InChIKey of N'-ethyl-N'-[[4-[[(5-methoxy-1H-indol-3-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)ethane-1,2-diamine?
The InChIKey is XTMROILSSOGTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O/c1-3-33(15-14-29-20-25-6-4-5-13-31-25)21-23-9-7-22(8-10-23)17-30-18-24-19-32-28-12-11-26(34-2)16-27(24)28/h4-13,16,19,29-30,32H,3,14-15,17-18,20-21H2,1-2H3.
What are the key properties of N'-ethyl-N'-[[4-[[(5-methoxy-1H-indol-3-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)ethane-1,2-diamine?
N'-ethyl-N'-[[4-[[(5-methoxy-1H-indol-3-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)ethane-1,2-diamine has a molecular weight of 457.62 g/mol, XLogP of 4.47, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N'-[[4-[[(5-methoxy-1H-indol-3-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 71125850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).