About 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(1H-indol-2-yl)phenyl]phenoxy]propan-1-amine
3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(1H-indol-2-yl)phenyl]phenoxy]propan-1-amine (PubChem CID 71603677) has the molecular formula C38H47N5O4
and a molecular weight of 637.82 g/mol. Its IUPAC name is 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(1H-indol-2-yl)phenyl]phenoxy]propan-1-amine.
Molecular Properties
| Compound Name | 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(1H-indol-2-yl)phenyl]phenoxy]propan-1-amine |
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| PubChem CID | 71603677 |
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| Molecular Formula | C38H47N5O4 |
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| Molecular Weight | 637.82 g/mol |
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| Exact Mass | 637.36 |
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| IUPAC Name | 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(1H-indol-2-yl)phenyl]phenoxy]propan-1-amine |
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| SMILES | NCCCOc1cc(OCCCN)cc(-c2cc(-c3cc(OCCCN)cc(OCCCN)c3)cc(-c3cc4ccccc4[nH]3)c2)c1 |
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| InChI | InChI=1S/C38H47N5O4/c39-9-3-13-44-33-20-30(21-34(25-33)45-14-4-10-40)28-17-29(19-32(18-28)38-24-27-7-1-2-8-37(27)43-38)31-22-35(46-15-5-11-41)26-36(23-31)47-16-6-12-42/h1-2,7-8,17-26,43H,3-6,9-16,39-42H2 |
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| InChIKey | JWHPGOREBXZART-UHFFFAOYSA-N |
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| XLogP | 6.08 |
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| TPSA | 156.79 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 19 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 637.82 |
| LogP ≤ 5 | 6.08 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 8 |
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 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(1H-indol-2-yl)phenyl]phenoxy]propan-1-amine?
The IUPAC name of 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(1H-indol-2-yl)phenyl]phenoxy]propan-1-amine (CID 71603677) is 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(1H-indol-2-yl)phenyl]phenoxy]propan-1-amine.
What is the SMILES notation for 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(1H-indol-2-yl)phenyl]phenoxy]propan-1-amine?
The canonical SMILES for 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(1H-indol-2-yl)phenyl]phenoxy]propan-1-amine is NCCCOc1cc(OCCCN)cc(-c2cc(-c3cc(OCCCN)cc(OCCCN)c3)cc(-c3cc4ccccc4[nH]3)c2)c1.
What is the InChIKey of 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(1H-indol-2-yl)phenyl]phenoxy]propan-1-amine?
The InChIKey is JWHPGOREBXZART-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N5O4/c39-9-3-13-44-33-20-30(21-34(25-33)45-14-4-10-40)28-17-29(19-32(18-28)38-24-27-7-1-2-8-37(27)43-38)31-22-35(46-15-5-11-41)26-36(23-31)47-16-6-12-42/h1-2,7-8,17-26,43H,3-6,9-16,39-42H2.
What are the key properties of 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(1H-indol-2-yl)phenyl]phenoxy]propan-1-amine?
3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(1H-indol-2-yl)phenyl]phenoxy]propan-1-amine has a molecular weight of 637.82 g/mol, XLogP of 6.08, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(1H-indol-2-yl)phenyl]phenoxy]propan-1-amine is sourced from PubChem (CID 71603677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).