About tert-butyl 5-[1-(benzenesulfonyl)-4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate
tert-butyl 5-[1-(benzenesulfonyl)-4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate (PubChem CID 118537599) has the molecular formula C38H34N4O6S
and a molecular weight of 674.78 g/mol. Its IUPAC name is tert-butyl 5-[1-(benzenesulfonyl)-4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 5-[1-(benzenesulfonyl)-4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate |
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| PubChem CID | 118537599 |
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| Molecular Formula | C38H34N4O6S |
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| Molecular Weight | 674.78 g/mol |
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| Exact Mass | 674.22 |
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| IUPAC Name | tert-butyl 5-[1-(benzenesulfonyl)-4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)n1ccc2cc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)ccnc4n3S(=O)(=O)c3ccccc3)ccc21 |
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| InChI | InChI=1S/C38H34N4O6S/c1-38(2,3)48-37(43)41-18-14-27-22-26(9-11-33(27)41)34-23-32-31(13-17-40-36(32)42(34)49(44,45)30-7-5-4-6-8-30)25-10-12-35(28(21-25)24-39)47-29-15-19-46-20-16-29/h4-14,17-18,21-23,29H,15-16,19-20H2,1-3H3 |
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| InChIKey | OMMOODVPJXDFEU-UHFFFAOYSA-N |
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| XLogP | 7.77 |
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| TPSA | 125.44 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 674.78 |
| LogP ≤ 5 | 7.77 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 5-[1-(benzenesulfonyl)-4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 5-[1-(benzenesulfonyl)-4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate (CID 118537599) is tert-butyl 5-[1-(benzenesulfonyl)-4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[1-(benzenesulfonyl)-4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[1-(benzenesulfonyl)-4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate is CC(C)(C)OC(=O)n1ccc2cc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)ccnc4n3S(=O)(=O)c3ccccc3)ccc21.
What is the InChIKey of tert-butyl 5-[1-(benzenesulfonyl)-4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate?
The InChIKey is OMMOODVPJXDFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N4O6S/c1-38(2,3)48-37(43)41-18-14-27-22-26(9-11-33(27)41)34-23-32-31(13-17-40-36(32)42(34)49(44,45)30-7-5-4-6-8-30)25-10-12-35(28(21-25)24-39)47-29-15-19-46-20-16-29/h4-14,17-18,21-23,29H,15-16,19-20H2,1-3H3.
What are the key properties of tert-butyl 5-[1-(benzenesulfonyl)-4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate?
tert-butyl 5-[1-(benzenesulfonyl)-4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate has a molecular weight of 674.78 g/mol, XLogP of 7.77, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[1-(benzenesulfonyl)-4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate is sourced from PubChem (CID 118537599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).