About ethyl 7-bromo-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1H-indole-2-carboxylate
ethyl 7-bromo-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1H-indole-2-carboxylate (PubChem CID 155775961) has the molecular formula C32H29BrClNO4S
and a molecular weight of 639.01 g/mol. Its IUPAC name is ethyl 7-bromo-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1H-indole-2-carboxylate.
Molecular Properties
| Compound Name | ethyl 7-bromo-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1H-indole-2-carboxylate |
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| PubChem CID | 155775961 |
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| Molecular Formula | C32H29BrClNO4S |
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| Molecular Weight | 639.01 g/mol |
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| Exact Mass | 637.07 |
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| IUPAC Name | ethyl 7-bromo-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1H-indole-2-carboxylate |
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| SMILES | CCOC(=O)c1[nH]c2c(Br)c(Cl)ccc2c1CCCOc1cc(SCc2ccc(OC)cc2)cc2ccccc12 |
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| InChI | InChI=1S/C32H29BrClNO4S/c1-3-38-32(36)31-25(26-14-15-27(34)29(33)30(26)35-31)9-6-16-39-28-18-23(17-21-7-4-5-8-24(21)28)40-19-20-10-12-22(37-2)13-11-20/h4-5,7-8,10-15,17-18,35H,3,6,9,16,19H2,1-2H3 |
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| InChIKey | PIJSZQXCZGLRCW-UHFFFAOYSA-N |
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| XLogP | 9.23 |
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| TPSA | 60.55 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 639.01 |
| LogP ≤ 5 | 9.23 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 7-bromo-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 7-bromo-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1H-indole-2-carboxylate (CID 155775961) is ethyl 7-bromo-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 7-bromo-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 7-bromo-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2c(Br)c(Cl)ccc2c1CCCOc1cc(SCc2ccc(OC)cc2)cc2ccccc12.
What is the InChIKey of ethyl 7-bromo-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1H-indole-2-carboxylate?
The InChIKey is PIJSZQXCZGLRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29BrClNO4S/c1-3-38-32(36)31-25(26-14-15-27(34)29(33)30(26)35-31)9-6-16-39-28-18-23(17-21-7-4-5-8-24(21)28)40-19-20-10-12-22(37-2)13-11-20/h4-5,7-8,10-15,17-18,35H,3,6,9,16,19H2,1-2H3.
What are the key properties of ethyl 7-bromo-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1H-indole-2-carboxylate?
ethyl 7-bromo-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1H-indole-2-carboxylate has a molecular weight of 639.01 g/mol, XLogP of 9.23, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-bromo-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 155775961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).