About 7-[5-[[(Z)-but-2-enoxy]methyl]-1-methyl-3-[(4-morpholin-4-ylphenoxy)methyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
7-[5-[[(Z)-but-2-enoxy]methyl]-1-methyl-3-[(4-morpholin-4-ylphenoxy)methyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid (PubChem CID 166022505) has the molecular formula C42H44N4O6
and a molecular weight of 700.84 g/mol. Its IUPAC name is 7-[5-[[(Z)-but-2-enoxy]methyl]-1-methyl-3-[(4-morpholin-4-ylphenoxy)methyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid.
Molecular Properties
| Compound Name | 7-[5-[[(Z)-but-2-enoxy]methyl]-1-methyl-3-[(4-morpholin-4-ylphenoxy)methyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid |
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| PubChem CID | 166022505 |
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| Molecular Formula | C42H44N4O6 |
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| Molecular Weight | 700.84 g/mol |
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| Exact Mass | 700.33 |
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| IUPAC Name | 7-[5-[[(Z)-but-2-enoxy]methyl]-1-methyl-3-[(4-morpholin-4-ylphenoxy)methyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid |
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| SMILES | C/C=C\COCc1c(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)[nH]c23)c(COc2ccc(N3CCOCC3)cc2)nn1C |
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| InChI | InChI=1S/C42H44N4O6/c1-3-4-23-50-28-37-39(36(44-45(37)2)27-52-31-19-17-30(18-20-31)46-21-25-49-26-22-46)35-14-8-13-33-34(41(42(47)48)43-40(33)35)15-9-24-51-38-16-7-11-29-10-5-6-12-32(29)38/h3-8,10-14,16-20,43H,9,15,21-28H2,1-2H3,(H,47,48)/b4-3- |
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| InChIKey | MQFNLRDURWINAT-ARJAWSKDSA-N |
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| XLogP | 7.94 |
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| TPSA | 111.07 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 700.84 |
| LogP ≤ 5 | 7.94 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Analyze 7-[5-[[(Z)-but-2-enoxy]methyl]-1-methyl-3-[(4-morpholin-4-ylphenoxy)methyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of 7-[5-[[(Z)-but-2-enoxy]methyl]-1-methyl-3-[(4-morpholin-4-ylphenoxy)methyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?
The IUPAC name of 7-[5-[[(Z)-but-2-enoxy]methyl]-1-methyl-3-[(4-morpholin-4-ylphenoxy)methyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid (CID 166022505) is 7-[5-[[(Z)-but-2-enoxy]methyl]-1-methyl-3-[(4-morpholin-4-ylphenoxy)methyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 7-[5-[[(Z)-but-2-enoxy]methyl]-1-methyl-3-[(4-morpholin-4-ylphenoxy)methyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 7-[5-[[(Z)-but-2-enoxy]methyl]-1-methyl-3-[(4-morpholin-4-ylphenoxy)methyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid is C/C=C\COCc1c(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)[nH]c23)c(COc2ccc(N3CCOCC3)cc2)nn1C.
What is the InChIKey of 7-[5-[[(Z)-but-2-enoxy]methyl]-1-methyl-3-[(4-morpholin-4-ylphenoxy)methyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?
The InChIKey is MQFNLRDURWINAT-ARJAWSKDSA-N. The full InChI is InChI=1S/C42H44N4O6/c1-3-4-23-50-28-37-39(36(44-45(37)2)27-52-31-19-17-30(18-20-31)46-21-25-49-26-22-46)35-14-8-13-33-34(41(42(47)48)43-40(33)35)15-9-24-51-38-16-7-11-29-10-5-6-12-32(29)38/h3-8,10-14,16-20,43H,9,15,21-28H2,1-2H3,(H,47,48)/b4-3-.
What are the key properties of 7-[5-[[(Z)-but-2-enoxy]methyl]-1-methyl-3-[(4-morpholin-4-ylphenoxy)methyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?
7-[5-[[(Z)-but-2-enoxy]methyl]-1-methyl-3-[(4-morpholin-4-ylphenoxy)methyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid has a molecular weight of 700.84 g/mol, XLogP of 7.94, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[[(Z)-but-2-enoxy]methyl]-1-methyl-3-[(4-morpholin-4-ylphenoxy)methyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 166022505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).