About [fluoro(phosphanylidyne)-λ5-phosphanyl] 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoate
[fluoro(phosphanylidyne)-λ5-phosphanyl] 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoate (PubChem CID 118566508) has the molecular formula C29H28FN3O4P2
and a molecular weight of 563.51 g/mol. Its IUPAC name is [fluoro(phosphanylidyne)-λ5-phosphanyl] 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoate.
Molecular Properties
| Compound Name | [fluoro(phosphanylidyne)-λ5-phosphanyl] 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoate |
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| PubChem CID | 118566508 |
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| Molecular Formula | C29H28FN3O4P2 |
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| Molecular Weight | 563.51 g/mol |
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| Exact Mass | 563.15 |
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| IUPAC Name | [fluoro(phosphanylidyne)-λ5-phosphanyl] 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoate |
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| SMILES | CN(Cc1cc2ccccc2n1CCC(=O)OP(F)#P)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 |
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| InChI | InChI=1S/C29H28FN3O4P2/c1-31(18-21-17-20-9-3-8-14-27(20)33(21)16-15-28(34)37-39(30)38)32(2)29(35)36-19-26-24-12-6-4-10-22(24)23-11-5-7-13-25(23)26/h3-14,17,26H,15-16,18-19H2,1-2H3 |
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| InChIKey | WODQCSLUFPZVND-UHFFFAOYSA-N |
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| XLogP | 7.41 |
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| TPSA | 64.01 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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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 | 563.51 |
| LogP ≤ 5 | 7.41 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [fluoro(phosphanylidyne)-λ5-phosphanyl] 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoate?
The IUPAC name of [fluoro(phosphanylidyne)-λ5-phosphanyl] 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoate (CID 118566508) is [fluoro(phosphanylidyne)-λ5-phosphanyl] 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoate.
What is the SMILES notation for [fluoro(phosphanylidyne)-λ5-phosphanyl] 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoate?
The canonical SMILES for [fluoro(phosphanylidyne)-λ5-phosphanyl] 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoate is CN(Cc1cc2ccccc2n1CCC(=O)OP(F)#P)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of [fluoro(phosphanylidyne)-λ5-phosphanyl] 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoate?
The InChIKey is WODQCSLUFPZVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O4P2/c1-31(18-21-17-20-9-3-8-14-27(20)33(21)16-15-28(34)37-39(30)38)32(2)29(35)36-19-26-24-12-6-4-10-22(24)23-11-5-7-13-25(23)26/h3-14,17,26H,15-16,18-19H2,1-2H3.
What are the key properties of [fluoro(phosphanylidyne)-λ5-phosphanyl] 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoate?
[fluoro(phosphanylidyne)-λ5-phosphanyl] 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoate has a molecular weight of 563.51 g/mol, XLogP of 7.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [fluoro(phosphanylidyne)-λ5-phosphanyl] 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoate is sourced from PubChem (CID 118566508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).