About ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate
ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate (PubChem CID 15956604) has the molecular formula C25H22BrF2N3O4S
and a molecular weight of 578.44 g/mol. Its IUPAC name is ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate.
Molecular Properties
| Compound Name | ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate |
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| PubChem CID | 15956604 |
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| Molecular Formula | C25H22BrF2N3O4S |
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| Molecular Weight | 578.44 g/mol |
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| Exact Mass | 577.05 |
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| IUPAC Name | ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate |
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| SMILES | CCOC(=O)c1c(CS(=O)c2ccc(F)c(F)c2)n(C2CC2)c2cc(Br)c(O)c(Cn3ccnc3)c12 |
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| InChI | InChI=1S/C25H22BrF2N3O4S/c1-2-35-25(33)23-21(12-36(34)15-5-6-18(27)19(28)9-15)31(14-3-4-14)20-10-17(26)24(32)16(22(20)23)11-30-8-7-29-13-30/h5-10,13-14,32H,2-4,11-12H2,1H3 |
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| InChIKey | SZOQALDIGYRARR-UHFFFAOYSA-N |
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| XLogP | 5.45 |
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| TPSA | 86.35 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 578.44 |
| LogP ≤ 5 | 5.45 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate?
The IUPAC name of ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate (CID 15956604) is ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate is CCOC(=O)c1c(CS(=O)c2ccc(F)c(F)c2)n(C2CC2)c2cc(Br)c(O)c(Cn3ccnc3)c12.
What is the InChIKey of ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate?
The InChIKey is SZOQALDIGYRARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrF2N3O4S/c1-2-35-25(33)23-21(12-36(34)15-5-6-18(27)19(28)9-15)31(14-3-4-14)20-10-17(26)24(32)16(22(20)23)11-30-8-7-29-13-30/h5-10,13-14,32H,2-4,11-12H2,1H3.
What are the key properties of ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate?
ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate has a molecular weight of 578.44 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate is sourced from PubChem (CID 15956604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).