About (4S)-4-[[3-[2-[(3S)-3-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]methyl]-3-methyl-1,3-oxazolidin-2-one
(4S)-4-[[3-[2-[(3S)-3-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]methyl]-3-methyl-1,3-oxazolidin-2-one (PubChem CID 10600063) has the molecular formula C28H36N4O2
and a molecular weight of 460.62 g/mol. Its IUPAC name is (4S)-4-[[3-[2-[(3S)-3-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]methyl]-3-methyl-1,3-oxazolidin-2-one.
Molecular Properties
| Compound Name | (4S)-4-[[3-[2-[(3S)-3-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]methyl]-3-methyl-1,3-oxazolidin-2-one |
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| PubChem CID | 10600063 |
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| Molecular Formula | C28H36N4O2 |
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| Molecular Weight | 460.62 g/mol |
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| Exact Mass | 460.28 |
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| IUPAC Name | (4S)-4-[[3-[2-[(3S)-3-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]methyl]-3-methyl-1,3-oxazolidin-2-one |
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| SMILES | CN(Cc1ccccc1)C[C@@H]1CCN(CCc2c[nH]c3ccc(C[C@H]4COC(=O)N4C)cc23)C1 |
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| InChI | InChI=1S/C28H36N4O2/c1-30(17-21-6-4-3-5-7-21)18-23-10-12-32(19-23)13-11-24-16-29-27-9-8-22(15-26(24)27)14-25-20-34-28(33)31(25)2/h3-9,15-16,23,25,29H,10-14,17-20H2,1-2H3/t23-,25-/m0/s1 |
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| InChIKey | BDAPYHMNZXWDPN-ZCYQVOJMSA-N |
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| XLogP | 4.16 |
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| TPSA | 51.81 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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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 | 460.62 |
| LogP ≤ 5 | 4.16 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Analyze (4S)-4-[[3-[2-[(3S)-3-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]methyl]-3-methyl-1,3-oxazolidin-2-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of (4S)-4-[[3-[2-[(3S)-3-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]methyl]-3-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-[[3-[2-[(3S)-3-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]methyl]-3-methyl-1,3-oxazolidin-2-one (CID 10600063) is (4S)-4-[[3-[2-[(3S)-3-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]methyl]-3-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-[[3-[2-[(3S)-3-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]methyl]-3-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-[[3-[2-[(3S)-3-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]methyl]-3-methyl-1,3-oxazolidin-2-one is CN(Cc1ccccc1)C[C@@H]1CCN(CCc2c[nH]c3ccc(C[C@H]4COC(=O)N4C)cc23)C1.
What is the InChIKey of (4S)-4-[[3-[2-[(3S)-3-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]methyl]-3-methyl-1,3-oxazolidin-2-one?
The InChIKey is BDAPYHMNZXWDPN-ZCYQVOJMSA-N. The full InChI is InChI=1S/C28H36N4O2/c1-30(17-21-6-4-3-5-7-21)18-23-10-12-32(19-23)13-11-24-16-29-27-9-8-22(15-26(24)27)14-25-20-34-28(33)31(25)2/h3-9,15-16,23,25,29H,10-14,17-20H2,1-2H3/t23-,25-/m0/s1.
What are the key properties of (4S)-4-[[3-[2-[(3S)-3-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]methyl]-3-methyl-1,3-oxazolidin-2-one?
(4S)-4-[[3-[2-[(3S)-3-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]methyl]-3-methyl-1,3-oxazolidin-2-one has a molecular weight of 460.62 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[3-[2-[(3S)-3-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]methyl]-3-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 10600063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).