About 2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-6-(4-methoxyphenyl)-4-(4-methylphenyl)pyridine-3-carbonitrile
2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-6-(4-methoxyphenyl)-4-(4-methylphenyl)pyridine-3-carbonitrile (PubChem CID 23831316) has the molecular formula C31H27N3O2S
and a molecular weight of 505.64 g/mol. Its IUPAC name is 2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-6-(4-methoxyphenyl)-4-(4-methylphenyl)pyridine-3-carbonitrile.
Molecular Properties
| Compound Name | 2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-6-(4-methoxyphenyl)-4-(4-methylphenyl)pyridine-3-carbonitrile |
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| PubChem CID | 23831316 |
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| Molecular Formula | C31H27N3O2S |
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| Molecular Weight | 505.64 g/mol |
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| Exact Mass | 505.18 |
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| IUPAC Name | 2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-6-(4-methoxyphenyl)-4-(4-methylphenyl)pyridine-3-carbonitrile |
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| SMILES | COc1ccc(-c2cc(-c3ccc(C)cc3)c(C#N)c(SC(C)C(=O)N3CCc4ccccc43)n2)cc1 |
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| InChI | InChI=1S/C31H27N3O2S/c1-20-8-10-22(11-9-20)26-18-28(23-12-14-25(36-3)15-13-23)33-30(27(26)19-32)37-21(2)31(35)34-17-16-24-6-4-5-7-29(24)34/h4-15,18,21H,16-17H2,1-3H3 |
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| InChIKey | XHMWSKZESUAFQB-UHFFFAOYSA-N |
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| XLogP | 6.67 |
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| TPSA | 66.22 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 505.64 |
| LogP ≤ 5 | 6.67 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-6-(4-methoxyphenyl)-4-(4-methylphenyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-6-(4-methoxyphenyl)-4-(4-methylphenyl)pyridine-3-carbonitrile (CID 23831316) is 2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-6-(4-methoxyphenyl)-4-(4-methylphenyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-6-(4-methoxyphenyl)-4-(4-methylphenyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-6-(4-methoxyphenyl)-4-(4-methylphenyl)pyridine-3-carbonitrile is COc1ccc(-c2cc(-c3ccc(C)cc3)c(C#N)c(SC(C)C(=O)N3CCc4ccccc43)n2)cc1.
What is the InChIKey of 2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-6-(4-methoxyphenyl)-4-(4-methylphenyl)pyridine-3-carbonitrile?
The InChIKey is XHMWSKZESUAFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O2S/c1-20-8-10-22(11-9-20)26-18-28(23-12-14-25(36-3)15-13-23)33-30(27(26)19-32)37-21(2)31(35)34-17-16-24-6-4-5-7-29(24)34/h4-15,18,21H,16-17H2,1-3H3.
What are the key properties of 2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-6-(4-methoxyphenyl)-4-(4-methylphenyl)pyridine-3-carbonitrile?
2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-6-(4-methoxyphenyl)-4-(4-methylphenyl)pyridine-3-carbonitrile has a molecular weight of 505.64 g/mol, XLogP of 6.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-6-(4-methoxyphenyl)-4-(4-methylphenyl)pyridine-3-carbonitrile is sourced from PubChem (CID 23831316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).