About 3-cyclohexyl-1-methyl-2-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-6-carboxylic acid
3-cyclohexyl-1-methyl-2-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-6-carboxylic acid (PubChem CID 16729594) has the molecular formula C37H41N3O5
and a molecular weight of 607.75 g/mol. Its IUPAC name is 3-cyclohexyl-1-methyl-2-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-6-carboxylic acid.
Molecular Properties
| Compound Name | 3-cyclohexyl-1-methyl-2-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-6-carboxylic acid |
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| PubChem CID | 16729594 |
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| Molecular Formula | C37H41N3O5 |
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| Molecular Weight | 607.75 g/mol |
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| Exact Mass | 607.30 |
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| IUPAC Name | 3-cyclohexyl-1-methyl-2-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-6-carboxylic acid |
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| SMILES | Cn1c(-c2ccc(OCc3cc(N4CCCC4=O)ccc3N3CCOCC3)cc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21 |
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| InChI | InChI=1S/C37H41N3O5/c1-38-33-23-27(37(42)43)11-15-31(33)35(25-6-3-2-4-7-25)36(38)26-9-13-30(14-10-26)45-24-28-22-29(40-17-5-8-34(40)41)12-16-32(28)39-18-20-44-21-19-39/h9-16,22-23,25H,2-8,17-21,24H2,1H3,(H,42,43) |
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| InChIKey | QYCXVNXIJCHDFN-UHFFFAOYSA-N |
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| XLogP | 7.13 |
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| TPSA | 84.24 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 607.75 |
| LogP ≤ 5 | 7.13 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-cyclohexyl-1-methyl-2-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-1-methyl-2-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-6-carboxylic acid (CID 16729594) is 3-cyclohexyl-1-methyl-2-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-1-methyl-2-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-1-methyl-2-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-6-carboxylic acid is Cn1c(-c2ccc(OCc3cc(N4CCCC4=O)ccc3N3CCOCC3)cc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 3-cyclohexyl-1-methyl-2-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-6-carboxylic acid?
The InChIKey is QYCXVNXIJCHDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N3O5/c1-38-33-23-27(37(42)43)11-15-31(33)35(25-6-3-2-4-7-25)36(38)26-9-13-30(14-10-26)45-24-28-22-29(40-17-5-8-34(40)41)12-16-32(28)39-18-20-44-21-19-39/h9-16,22-23,25H,2-8,17-21,24H2,1H3,(H,42,43).
What are the key properties of 3-cyclohexyl-1-methyl-2-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-6-carboxylic acid?
3-cyclohexyl-1-methyl-2-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-6-carboxylic acid has a molecular weight of 607.75 g/mol, XLogP of 7.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-methyl-2-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-6-carboxylic acid is sourced from PubChem (CID 16729594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).