About 5-[1-azido-3-[hydroxy-[1-(3-methoxypropyl)indol-6-yl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
5-[1-azido-3-[hydroxy-[1-(3-methoxypropyl)indol-6-yl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one (PubChem CID 90688198) has the molecular formula C26H38N4O4
and a molecular weight of 470.61 g/mol. Its IUPAC name is 5-[1-azido-3-[hydroxy-[1-(3-methoxypropyl)indol-6-yl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one.
Molecular Properties
| Compound Name | 5-[1-azido-3-[hydroxy-[1-(3-methoxypropyl)indol-6-yl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one |
|---|
| PubChem CID | 90688198 |
|---|
| Molecular Formula | C26H38N4O4 |
|---|
| Molecular Weight | 470.61 g/mol |
|---|
| Exact Mass | 470.29 |
|---|
| IUPAC Name | 5-[1-azido-3-[hydroxy-[1-(3-methoxypropyl)indol-6-yl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one |
|---|
| SMILES | COCCCn1ccc2ccc(C(O)C(CC(N=[N+]=[N-])C3CC(C(C)C)C(=O)O3)C(C)C)cc21 |
|---|
| InChI | InChI=1S/C26H38N4O4/c1-16(2)20(14-22(28-29-27)24-15-21(17(3)4)26(32)34-24)25(31)19-8-7-18-9-11-30(23(18)13-19)10-6-12-33-5/h7-9,11,13,16-17,20-22,24-25,31H,6,10,12,14-15H2,1-5H3 |
|---|
| InChIKey | AFNZNVLHHRFOBF-UHFFFAOYSA-N |
|---|
| XLogP | 5.64 |
|---|
| TPSA | 109.45 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 470.61 |
| LogP ≤ 5 | 5.64 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'} |
|---|
Analyze 5-[1-azido-3-[hydroxy-[1-(3-methoxypropyl)indol-6-yl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 5-[1-azido-3-[hydroxy-[1-(3-methoxypropyl)indol-6-yl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one?
The IUPAC name of 5-[1-azido-3-[hydroxy-[1-(3-methoxypropyl)indol-6-yl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one (CID 90688198) is 5-[1-azido-3-[hydroxy-[1-(3-methoxypropyl)indol-6-yl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one.
What is the SMILES notation for 5-[1-azido-3-[hydroxy-[1-(3-methoxypropyl)indol-6-yl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one?
The canonical SMILES for 5-[1-azido-3-[hydroxy-[1-(3-methoxypropyl)indol-6-yl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one is COCCCn1ccc2ccc(C(O)C(CC(N=[N+]=[N-])C3CC(C(C)C)C(=O)O3)C(C)C)cc21.
What is the InChIKey of 5-[1-azido-3-[hydroxy-[1-(3-methoxypropyl)indol-6-yl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one?
The InChIKey is AFNZNVLHHRFOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O4/c1-16(2)20(14-22(28-29-27)24-15-21(17(3)4)26(32)34-24)25(31)19-8-7-18-9-11-30(23(18)13-19)10-6-12-33-5/h7-9,11,13,16-17,20-22,24-25,31H,6,10,12,14-15H2,1-5H3.
What are the key properties of 5-[1-azido-3-[hydroxy-[1-(3-methoxypropyl)indol-6-yl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one?
5-[1-azido-3-[hydroxy-[1-(3-methoxypropyl)indol-6-yl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one has a molecular weight of 470.61 g/mol, XLogP of 5.64, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-azido-3-[hydroxy-[1-(3-methoxypropyl)indol-6-yl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one is sourced from PubChem (CID 90688198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).