About 4-[[4-[9-(benzenesulfonyl)-4-[4-(morpholin-4-ylmethyl)phenyl]pyrido[2,3-b]indol-6-yl]phenyl]methyl]morpholine
4-[[4-[9-(benzenesulfonyl)-4-[4-(morpholin-4-ylmethyl)phenyl]pyrido[2,3-b]indol-6-yl]phenyl]methyl]morpholine (PubChem CID 68736475) has the molecular formula C39H38N4O4S
and a molecular weight of 658.82 g/mol. Its IUPAC name is 4-[[4-[9-(benzenesulfonyl)-4-[4-(morpholin-4-ylmethyl)phenyl]pyrido[2,3-b]indol-6-yl]phenyl]methyl]morpholine.
Molecular Properties
| Compound Name | 4-[[4-[9-(benzenesulfonyl)-4-[4-(morpholin-4-ylmethyl)phenyl]pyrido[2,3-b]indol-6-yl]phenyl]methyl]morpholine |
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| PubChem CID | 68736475 |
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| Molecular Formula | C39H38N4O4S |
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| Molecular Weight | 658.82 g/mol |
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| Exact Mass | 658.26 |
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| IUPAC Name | 4-[[4-[9-(benzenesulfonyl)-4-[4-(morpholin-4-ylmethyl)phenyl]pyrido[2,3-b]indol-6-yl]phenyl]methyl]morpholine |
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| SMILES | O=S(=O)(c1ccccc1)n1c2ccc(-c3ccc(CN4CCOCC4)cc3)cc2c2c(-c3ccc(CN4CCOCC4)cc3)ccnc21 |
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| InChI | InChI=1S/C39H38N4O4S/c44-48(45,34-4-2-1-3-5-34)43-37-15-14-33(31-10-6-29(7-11-31)27-41-18-22-46-23-19-41)26-36(37)38-35(16-17-40-39(38)43)32-12-8-30(9-13-32)28-42-20-24-47-25-21-42/h1-17,26H,18-25,27-28H2 |
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| InChIKey | NOFISWPSOYENEQ-UHFFFAOYSA-N |
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| XLogP | 6.42 |
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| TPSA | 76.90 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 658.82 |
| LogP ≤ 5 | 6.42 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[4-[9-(benzenesulfonyl)-4-[4-(morpholin-4-ylmethyl)phenyl]pyrido[2,3-b]indol-6-yl]phenyl]methyl]morpholine?
The IUPAC name of 4-[[4-[9-(benzenesulfonyl)-4-[4-(morpholin-4-ylmethyl)phenyl]pyrido[2,3-b]indol-6-yl]phenyl]methyl]morpholine (CID 68736475) is 4-[[4-[9-(benzenesulfonyl)-4-[4-(morpholin-4-ylmethyl)phenyl]pyrido[2,3-b]indol-6-yl]phenyl]methyl]morpholine.
What is the SMILES notation for 4-[[4-[9-(benzenesulfonyl)-4-[4-(morpholin-4-ylmethyl)phenyl]pyrido[2,3-b]indol-6-yl]phenyl]methyl]morpholine?
The canonical SMILES for 4-[[4-[9-(benzenesulfonyl)-4-[4-(morpholin-4-ylmethyl)phenyl]pyrido[2,3-b]indol-6-yl]phenyl]methyl]morpholine is O=S(=O)(c1ccccc1)n1c2ccc(-c3ccc(CN4CCOCC4)cc3)cc2c2c(-c3ccc(CN4CCOCC4)cc3)ccnc21.
What is the InChIKey of 4-[[4-[9-(benzenesulfonyl)-4-[4-(morpholin-4-ylmethyl)phenyl]pyrido[2,3-b]indol-6-yl]phenyl]methyl]morpholine?
The InChIKey is NOFISWPSOYENEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N4O4S/c44-48(45,34-4-2-1-3-5-34)43-37-15-14-33(31-10-6-29(7-11-31)27-41-18-22-46-23-19-41)26-36(37)38-35(16-17-40-39(38)43)32-12-8-30(9-13-32)28-42-20-24-47-25-21-42/h1-17,26H,18-25,27-28H2.
What are the key properties of 4-[[4-[9-(benzenesulfonyl)-4-[4-(morpholin-4-ylmethyl)phenyl]pyrido[2,3-b]indol-6-yl]phenyl]methyl]morpholine?
4-[[4-[9-(benzenesulfonyl)-4-[4-(morpholin-4-ylmethyl)phenyl]pyrido[2,3-b]indol-6-yl]phenyl]methyl]morpholine has a molecular weight of 658.82 g/mol, XLogP of 6.42, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[9-(benzenesulfonyl)-4-[4-(morpholin-4-ylmethyl)phenyl]pyrido[2,3-b]indol-6-yl]phenyl]methyl]morpholine is sourced from PubChem (CID 68736475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).