About [7-[4-methyl-2-(2-morpholin-4-ylethoxy)-3-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
[7-[4-methyl-2-(2-morpholin-4-ylethoxy)-3-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate (PubChem CID 130274447) has the molecular formula C34H35N3O6
and a molecular weight of 581.67 g/mol. Its IUPAC name is [7-[4-methyl-2-(2-morpholin-4-ylethoxy)-3-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate.
Molecular Properties
| Compound Name | [7-[4-methyl-2-(2-morpholin-4-ylethoxy)-3-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate |
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| PubChem CID | 130274447 |
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| Molecular Formula | C34H35N3O6 |
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| Molecular Weight | 581.67 g/mol |
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| Exact Mass | 581.25 |
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| IUPAC Name | [7-[4-methyl-2-(2-morpholin-4-ylethoxy)-3-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate |
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| SMILES | Cc1ccnc(OCCN2CCOCC2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(OC(=O)O)[nH]c12 |
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| InChI | InChI=1S/C34H35N3O6/c1-23-14-15-35-33(42-22-18-37-16-20-40-21-17-37)30(23)28-11-5-10-26-27(32(36-31(26)28)43-34(38)39)12-6-19-41-29-13-4-8-24-7-2-3-9-25(24)29/h2-5,7-11,13-15,36H,6,12,16-22H2,1H3,(H,38,39) |
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| InChIKey | IEMZMVYWPIEYER-UHFFFAOYSA-N |
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| XLogP | 6.47 |
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| TPSA | 106.14 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 581.67 |
| LogP ≤ 5 | 6.47 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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 [7-[4-methyl-2-(2-morpholin-4-ylethoxy)-3-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate?
The IUPAC name of [7-[4-methyl-2-(2-morpholin-4-ylethoxy)-3-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate (CID 130274447) is [7-[4-methyl-2-(2-morpholin-4-ylethoxy)-3-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate.
What is the SMILES notation for [7-[4-methyl-2-(2-morpholin-4-ylethoxy)-3-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate?
The canonical SMILES for [7-[4-methyl-2-(2-morpholin-4-ylethoxy)-3-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate is Cc1ccnc(OCCN2CCOCC2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(OC(=O)O)[nH]c12.
What is the InChIKey of [7-[4-methyl-2-(2-morpholin-4-ylethoxy)-3-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate?
The InChIKey is IEMZMVYWPIEYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O6/c1-23-14-15-35-33(42-22-18-37-16-20-40-21-17-37)30(23)28-11-5-10-26-27(32(36-31(26)28)43-34(38)39)12-6-19-41-29-13-4-8-24-7-2-3-9-25(24)29/h2-5,7-11,13-15,36H,6,12,16-22H2,1H3,(H,38,39).
What are the key properties of [7-[4-methyl-2-(2-morpholin-4-ylethoxy)-3-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate?
[7-[4-methyl-2-(2-morpholin-4-ylethoxy)-3-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate has a molecular weight of 581.67 g/mol, XLogP of 6.47, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[4-methyl-2-(2-morpholin-4-ylethoxy)-3-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate is sourced from PubChem (CID 130274447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).