About [5-[(4-chlorophenyl)methoxy]-4-methoxy-2-pyridinyl]-[1-[tri(propan-2-yl)-λ4-sulfanyl]pyrrolo[2,3-b]pyridin-3-yl]methanol
[5-[(4-chlorophenyl)methoxy]-4-methoxy-2-pyridinyl]-[1-[tri(propan-2-yl)-λ4-sulfanyl]pyrrolo[2,3-b]pyridin-3-yl]methanol (PubChem CID 134454172) has the molecular formula C30H38ClN3O3S
and a molecular weight of 556.17 g/mol. Its IUPAC name is [5-[(4-chlorophenyl)methoxy]-4-methoxy-2-pyridinyl]-[1-[tri(propan-2-yl)-λ4-sulfanyl]pyrrolo[2,3-b]pyridin-3-yl]methanol.
Molecular Properties
| Compound Name | [5-[(4-chlorophenyl)methoxy]-4-methoxy-2-pyridinyl]-[1-[tri(propan-2-yl)-λ4-sulfanyl]pyrrolo[2,3-b]pyridin-3-yl]methanol |
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| PubChem CID | 134454172 |
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| Molecular Formula | C30H38ClN3O3S |
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| Molecular Weight | 556.17 g/mol |
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| Exact Mass | 555.23 |
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| IUPAC Name | [5-[(4-chlorophenyl)methoxy]-4-methoxy-2-pyridinyl]-[1-[tri(propan-2-yl)-λ4-sulfanyl]pyrrolo[2,3-b]pyridin-3-yl]methanol |
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| SMILES | COc1cc(C(O)c2cn(S(C(C)C)(C(C)C)C(C)C)c3ncccc23)ncc1OCc1ccc(Cl)cc1 |
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| InChI | InChI=1S/C30H38ClN3O3S/c1-19(2)38(20(3)4,21(5)6)34-17-25(24-9-8-14-32-30(24)34)29(35)26-15-27(36-7)28(16-33-26)37-18-22-10-12-23(31)13-11-22/h8-17,19-21,29,35H,18H2,1-7H3 |
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| InChIKey | GDGRMRNCYLBNBJ-UHFFFAOYSA-N |
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| XLogP | 7.55 |
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| TPSA | 69.40 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 | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 556.17 |
| LogP ≤ 5 | 7.55 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [5-[(4-chlorophenyl)methoxy]-4-methoxy-2-pyridinyl]-[1-[tri(propan-2-yl)-λ4-sulfanyl]pyrrolo[2,3-b]pyridin-3-yl]methanol?
The IUPAC name of [5-[(4-chlorophenyl)methoxy]-4-methoxy-2-pyridinyl]-[1-[tri(propan-2-yl)-λ4-sulfanyl]pyrrolo[2,3-b]pyridin-3-yl]methanol (CID 134454172) is [5-[(4-chlorophenyl)methoxy]-4-methoxy-2-pyridinyl]-[1-[tri(propan-2-yl)-λ4-sulfanyl]pyrrolo[2,3-b]pyridin-3-yl]methanol.
What is the SMILES notation for [5-[(4-chlorophenyl)methoxy]-4-methoxy-2-pyridinyl]-[1-[tri(propan-2-yl)-λ4-sulfanyl]pyrrolo[2,3-b]pyridin-3-yl]methanol?
The canonical SMILES for [5-[(4-chlorophenyl)methoxy]-4-methoxy-2-pyridinyl]-[1-[tri(propan-2-yl)-λ4-sulfanyl]pyrrolo[2,3-b]pyridin-3-yl]methanol is COc1cc(C(O)c2cn(S(C(C)C)(C(C)C)C(C)C)c3ncccc23)ncc1OCc1ccc(Cl)cc1.
What is the InChIKey of [5-[(4-chlorophenyl)methoxy]-4-methoxy-2-pyridinyl]-[1-[tri(propan-2-yl)-λ4-sulfanyl]pyrrolo[2,3-b]pyridin-3-yl]methanol?
The InChIKey is GDGRMRNCYLBNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN3O3S/c1-19(2)38(20(3)4,21(5)6)34-17-25(24-9-8-14-32-30(24)34)29(35)26-15-27(36-7)28(16-33-26)37-18-22-10-12-23(31)13-11-22/h8-17,19-21,29,35H,18H2,1-7H3.
What are the key properties of [5-[(4-chlorophenyl)methoxy]-4-methoxy-2-pyridinyl]-[1-[tri(propan-2-yl)-λ4-sulfanyl]pyrrolo[2,3-b]pyridin-3-yl]methanol?
[5-[(4-chlorophenyl)methoxy]-4-methoxy-2-pyridinyl]-[1-[tri(propan-2-yl)-λ4-sulfanyl]pyrrolo[2,3-b]pyridin-3-yl]methanol has a molecular weight of 556.17 g/mol, XLogP of 7.55, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-chlorophenyl)methoxy]-4-methoxy-2-pyridinyl]-[1-[tri(propan-2-yl)-λ4-sulfanyl]pyrrolo[2,3-b]pyridin-3-yl]methanol is sourced from PubChem (CID 134454172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).