About 1'-[[5-chloro-1-[3-(2-ethylsulfonylethylamino)propyl]benzimidazol-2-yl]methyl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one
1'-[[5-chloro-1-[3-(2-ethylsulfonylethylamino)propyl]benzimidazol-2-yl]methyl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one (PubChem CID 146592950) has the molecular formula C25H28ClFN4O3S
and a molecular weight of 519.04 g/mol. Its IUPAC name is 1'-[[5-chloro-1-[3-(2-ethylsulfonylethylamino)propyl]benzimidazol-2-yl]methyl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one.
Molecular Properties
| Compound Name | 1'-[[5-chloro-1-[3-(2-ethylsulfonylethylamino)propyl]benzimidazol-2-yl]methyl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one |
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| PubChem CID | 146592950 |
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| Molecular Formula | C25H28ClFN4O3S |
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| Molecular Weight | 519.04 g/mol |
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| Exact Mass | 518.16 |
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| IUPAC Name | 1'-[[5-chloro-1-[3-(2-ethylsulfonylethylamino)propyl]benzimidazol-2-yl]methyl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one |
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| SMILES | CCS(=O)(=O)CCNCCCn1c(CN2C(=O)C3(CC3)c3ccc(F)cc32)nc2cc(Cl)ccc21 |
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| InChI | InChI=1S/C25H28ClFN4O3S/c1-2-35(33,34)13-11-28-10-3-12-30-21-7-4-17(26)14-20(21)29-23(30)16-31-22-15-18(27)5-6-19(22)25(8-9-25)24(31)32/h4-7,14-15,28H,2-3,8-13,16H2,1H3 |
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| InChIKey | HPPQKQZHCKATBR-UHFFFAOYSA-N |
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| XLogP | 3.82 |
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| TPSA | 84.30 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 519.04 |
| LogP ≤ 5 | 3.82 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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 1'-[[5-chloro-1-[3-(2-ethylsulfonylethylamino)propyl]benzimidazol-2-yl]methyl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one?
The IUPAC name of 1'-[[5-chloro-1-[3-(2-ethylsulfonylethylamino)propyl]benzimidazol-2-yl]methyl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one (CID 146592950) is 1'-[[5-chloro-1-[3-(2-ethylsulfonylethylamino)propyl]benzimidazol-2-yl]methyl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one.
What is the SMILES notation for 1'-[[5-chloro-1-[3-(2-ethylsulfonylethylamino)propyl]benzimidazol-2-yl]methyl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one?
The canonical SMILES for 1'-[[5-chloro-1-[3-(2-ethylsulfonylethylamino)propyl]benzimidazol-2-yl]methyl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one is CCS(=O)(=O)CCNCCCn1c(CN2C(=O)C3(CC3)c3ccc(F)cc32)nc2cc(Cl)ccc21.
What is the InChIKey of 1'-[[5-chloro-1-[3-(2-ethylsulfonylethylamino)propyl]benzimidazol-2-yl]methyl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one?
The InChIKey is HPPQKQZHCKATBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN4O3S/c1-2-35(33,34)13-11-28-10-3-12-30-21-7-4-17(26)14-20(21)29-23(30)16-31-22-15-18(27)5-6-19(22)25(8-9-25)24(31)32/h4-7,14-15,28H,2-3,8-13,16H2,1H3.
What are the key properties of 1'-[[5-chloro-1-[3-(2-ethylsulfonylethylamino)propyl]benzimidazol-2-yl]methyl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one?
1'-[[5-chloro-1-[3-(2-ethylsulfonylethylamino)propyl]benzimidazol-2-yl]methyl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one has a molecular weight of 519.04 g/mol, XLogP of 3.82, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[5-chloro-1-[3-(2-ethylsulfonylethylamino)propyl]benzimidazol-2-yl]methyl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one is sourced from PubChem (CID 146592950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).