3-chloro-5-(3-cyclopropylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide;2-[2-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]ethyl-methylamino]ethyl dihydrogen phosphate;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]propyl]amino]ethyl dihydrogen phosphate;N-[3-[ethyl(2-hydroxyethyl)amino]propyl]-5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide
C112H132Cl2N16O22P2S4 — CID 161252810
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-chloro-5-(3-cyclopropylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide;2-[2-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]ethyl-methylamino]ethyl dihydrogen phosphate;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]propyl]amino]ethyl dihydrogen phosphate;N-[3-[ethyl(2-hydroxyethyl)amino]propyl]-5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide
SMILESCCN(CCCNC(=O)c1cc(-c2cccc(S(=O)(=O)CC)c2)c2c([nH]c3ncc(C)cc32)c1C)CCOP(=O)(O)O.CCN(CCO)CCCNC(=O)c1cc(-c2cccc(S(=O)(=O)CC)c2)c2c([nH]c3ncc(C)cc32)c1C.Cc1c(C(=O)NCCN(C)CCO)cc(-c2cccc(S(=O)(=O)C3CC3)c2)c2c1[nH]c1ncc(Cl)cc12.Cc1c(C(=O)NCCN(C)CCOP(=O)(O)O)cc(-c2cccc(S(=O)(=O)C3CC3)c2)c2c1[nH]c1ncc(Cl)cc12
InChIInChI=1S/C29H37N4O7PS.C29H36N4O4S.C27H30ClN4O7PS.C27H29ClN4O4S/c1-5-33(13-14-40-41(35,36)37)12-8-11-30-29(34)23-17-24(21-9-7-10-22(16-21)42(38,39)6-2)26-25-15-19(3)18-31-28(25)32-27(26)20(23)4;1-5-33(13-14-34)12-8-11-30-29(35)23-17-24(21-9-7-10-22(16-21)38(36,37)6-2)26-25-15-19(3)18-31-28(25)32-27(26)20(23)4;1-16-21(27(33)29-8-9-32(2)10-11-39-40(34,35)36)14-22(24-23-13-18(28)15-30-26(23)31-25(16)24)17-4-3-5-20(12-17)41(37,38)19-6-7-19;1-16-21(27(34)29-8-9-32(2)10-11-33)14-22(24-23-13-18(28)15-30-26(23)31-25(16)24)17-4-3-5-20(12-17)37(35,36)19-6-7-19/h7,9-10,15-18H,5-6,8,11-14H2,1-4H3,(H,30,34)(H,31,32)(H2,35,36,37);7,9-10,15-18,34H,5-6,8,11-14H2,1-4H3,(H,30,35)(H,31,32);3-5,12-15,19H,6-11H2,1-2H3,(H,29,33)(H,30,31)(H2,34,35,36);3-5,12-15,19,33H,6-11H2,1-2H3,(H,29,34)(H,30,31)
InChIKeyVBMMTBBQSUKLHU-UHFFFAOYSA-N
MW2315.50 g/mol
LogP16.56
Rot. Bonds44
About 3-chloro-5-(3-cyclopropylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide;2-[2-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]ethyl-methylamino]ethyl dihydrogen phosphate;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]propyl]amino]ethyl dihydrogen phosphate;N-[3-[ethyl(2-hydroxyethyl)amino]propyl]-5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide
3-chloro-5-(3-cyclopropylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide;2-[2-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]ethyl-methylamino]ethyl dihydrogen phosphate;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]propyl]amino]ethyl dihydrogen phosphate;N-[3-[ethyl(2-hydroxyethyl)amino]propyl]-5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide (PubChem CID 161252810) has the molecular formula C112H132Cl2N16O22P2S4 and a molecular weight of 2315.50 g/mol. Its IUPAC name is 3-chloro-5-(3-cyclopropylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide;2-[2-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]ethyl-methylamino]ethyl dihydrogen phosphate;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]propyl]amino]ethyl dihydrogen phosphate;N-[3-[ethyl(2-hydroxyethyl)amino]propyl]-5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide.
Molecular Properties
| Compound Name | 3-chloro-5-(3-cyclopropylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide;2-[2-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]ethyl-methylamino]ethyl dihydrogen phosphate;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]propyl]amino]ethyl dihydrogen phosphate;N-[3-[ethyl(2-hydroxyethyl)amino]propyl]-5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide |
|---|---|
| PubChem CID | 161252810 |
| Molecular Formula | C112H132Cl2N16O22P2S4 |
| Molecular Weight | 2315.50 g/mol |
| Exact Mass | 2312.74 |
| IUPAC Name | 3-chloro-5-(3-cyclopropylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide;2-[2-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]ethyl-methylamino]ethyl dihydrogen phosphate;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]propyl]amino]ethyl dihydrogen phosphate;N-[3-[ethyl(2-hydroxyethyl)amino]propyl]-5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide |
| SMILES | CCN(CCCNC(=O)c1cc(-c2cccc(S(=O)(=O)CC)c2)c2c([nH]c3ncc(C)cc32)c1C)CCOP(=O)(O)O.CCN(CCO)CCCNC(=O)c1cc(-c2cccc(S(=O)(=O)CC)c2)c2c([nH]c3ncc(C)cc32)c1C.Cc1c(C(=O)NCCN(C)CCO)cc(-c2cccc(S(=O)(=O)C3CC3)c2)c2c1[nH]c1ncc(Cl)cc12.Cc1c(C(=O)NCCN(C)CCOP(=O)(O)O)cc(-c2cccc(S(=O)(=O)C3CC3)c2)c2c1[nH]c1ncc(Cl)cc12 |
| InChI | InChI=1S/C29H37N4O7PS.C29H36N4O4S.C27H30ClN4O7PS.C27H29ClN4O4S/c1-5-33(13-14-40-41(35,36)37)12-8-11-30-29(34)23-17-24(21-9-7-10-22(16-21)42(38,39)6-2)26-25-15-19(3)18-31-28(25)32-27(26)20(23)4;1-5-33(13-14-34)12-8-11-30-29(35)23-17-24(21-9-7-10-22(16-21)38(36,37)6-2)26-25-15-19(3)18-31-28(25)32-27(26)20(23)4;1-16-21(27(33)29-8-9-32(2)10-11-39-40(34,35)36)14-22(24-23-13-18(28)15-30-26(23)31-25(16)24)17-4-3-5-20(12-17)41(37,38)19-6-7-19;1-16-21(27(34)29-8-9-32(2)10-11-33)14-22(24-23-13-18(28)15-30-26(23)31-25(16)24)17-4-3-5-20(12-17)37(35,36)19-6-7-19/h7,9-10,15-18H,5-6,8,11-14H2,1-4H3,(H,30,34)(H,31,32)(H2,35,36,37);7,9-10,15-18,34H,5-6,8,11-14H2,1-4H3,(H,30,35)(H,31,32);3-5,12-15,19H,6-11H2,1-2H3,(H,29,33)(H,30,31)(H2,34,35,36);3-5,12-15,19,33H,6-11H2,1-2H3,(H,29,34)(H,30,31) |
| InChIKey | VBMMTBBQSUKLHU-UHFFFAOYSA-N |
| XLogP | 16.56 |
| TPSA | 554.62 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 44 |
| Heavy Atoms | 158 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2315.50 |
| LogP ≤ 5 | 16.56 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 26 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 3-chloro-5-(3-cyclopropylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide;2-[2-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]ethyl-methylamino]ethyl dihydrogen phosphate;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]propyl]amino]ethyl dihydrogen phosphate;N-[3-[ethyl(2-hydroxyethyl)amino]propyl]-5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide?
The IUPAC name of 3-chloro-5-(3-cyclopropylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide;2-[2-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]ethyl-methylamino]ethyl dihydrogen phosphate;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]propyl]amino]ethyl dihydrogen phosphate;N-[3-[ethyl(2-hydroxyethyl)amino]propyl]-5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide (CID 161252810) is 3-chloro-5-(3-cyclopropylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide;2-[2-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]ethyl-methylamino]ethyl dihydrogen phosphate;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]propyl]amino]ethyl dihydrogen phosphate;N-[3-[ethyl(2-hydroxyethyl)amino]propyl]-5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide.
What is the SMILES notation for 3-chloro-5-(3-cyclopropylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide;2-[2-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]ethyl-methylamino]ethyl dihydrogen phosphate;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]propyl]amino]ethyl dihydrogen phosphate;N-[3-[ethyl(2-hydroxyethyl)amino]propyl]-5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide?
The canonical SMILES for 3-chloro-5-(3-cyclopropylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide;2-[2-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]ethyl-methylamino]ethyl dihydrogen phosphate;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]propyl]amino]ethyl dihydrogen phosphate;N-[3-[ethyl(2-hydroxyethyl)amino]propyl]-5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide is CCN(CCCNC(=O)c1cc(-c2cccc(S(=O)(=O)CC)c2)c2c([nH]c3ncc(C)cc32)c1C)CCOP(=O)(O)O.CCN(CCO)CCCNC(=O)c1cc(-c2cccc(S(=O)(=O)CC)c2)c2c([nH]c3ncc(C)cc32)c1C.Cc1c(C(=O)NCCN(C)CCO)cc(-c2cccc(S(=O)(=O)C3CC3)c2)c2c1[nH]c1ncc(Cl)cc12.Cc1c(C(=O)NCCN(C)CCOP(=O)(O)O)cc(-c2cccc(S(=O)(=O)C3CC3)c2)c2c1[nH]c1ncc(Cl)cc12.
What is the InChIKey of 3-chloro-5-(3-cyclopropylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide;2-[2-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]ethyl-methylamino]ethyl dihydrogen phosphate;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]propyl]amino]ethyl dihydrogen phosphate;N-[3-[ethyl(2-hydroxyethyl)amino]propyl]-5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide?
The InChIKey is VBMMTBBQSUKLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N4O7PS.C29H36N4O4S.C27H30ClN4O7PS.C27H29ClN4O4S/c1-5-33(13-14-40-41(35,36)37)12-8-11-30-29(34)23-17-24(21-9-7-10-22(16-21)42(38,39)6-2)26-25-15-19(3)18-31-28(25)32-27(26)20(23)4;1-5-33(13-14-34)12-8-11-30-29(35)23-17-24(21-9-7-10-22(16-21)38(36,37)6-2)26-25-15-19(3)18-31-28(25)32-27(26)20(23)4;1-16-21(27(33)29-8-9-32(2)10-11-39-40(34,35)36)14-22(24-23-13-18(28)15-30-26(23)31-25(16)24)17-4-3-5-20(12-17)41(37,38)19-6-7-19;1-16-21(27(34)29-8-9-32(2)10-11-33)14-22(24-23-13-18(28)15-30-26(23)31-25(16)24)17-4-3-5-20(12-17)37(35,36)19-6-7-19/h7,9-10,15-18H,5-6,8,11-14H2,1-4H3,(H,30,34)(H,31,32)(H2,35,36,37);7,9-10,15-18,34H,5-6,8,11-14H2,1-4H3,(H,30,35)(H,31,32);3-5,12-15,19H,6-11H2,1-2H3,(H,29,33)(H,30,31)(H2,34,35,36);3-5,12-15,19,33H,6-11H2,1-2H3,(H,29,34)(H,30,31).
What are the key properties of 3-chloro-5-(3-cyclopropylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide;2-[2-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]ethyl-methylamino]ethyl dihydrogen phosphate;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]propyl]amino]ethyl dihydrogen phosphate;N-[3-[ethyl(2-hydroxyethyl)amino]propyl]-5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide?
3-chloro-5-(3-cyclopropylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide;2-[2-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]ethyl-methylamino]ethyl dihydrogen phosphate;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]propyl]amino]ethyl dihydrogen phosphate;N-[3-[ethyl(2-hydroxyethyl)amino]propyl]-5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide has a molecular weight of 2315.50 g/mol, XLogP of 16.56, 44 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(3-cyclopropylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide;2-[2-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]ethyl-methylamino]ethyl dihydrogen phosphate;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]propyl]amino]ethyl dihydrogen phosphate;N-[3-[ethyl(2-hydroxyethyl)amino]propyl]-5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide is sourced from PubChem (CID 161252810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 161252810 — identifiers, structure, computed properties (public domain)
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