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;2-[3-[[5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]propyl-methylamino]ethyl dihydrogen phosphate;5-(3-ethylsulfonylphenyl)-N-[3-[2-hydroxyethyl(methyl)amino]propyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide

C114H142N16O22P2S4 — CID 161328530

About 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;2-[3-[[5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]propyl-methylamino]ethyl dihydrogen phosphate;5-(3-ethylsulfonylphenyl)-N-[3-[2-hydroxyethyl(methyl)amino]propyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide

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;2-[3-[[5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]propyl-methylamino]ethyl dihydrogen phosphate;5-(3-ethylsulfonylphenyl)-N-[3-[2-hydroxyethyl(methyl)amino]propyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide (PubChem CID 161328530) has the molecular formula C114H142N16O22P2S4 and a molecular weight of 2278.70 g/mol. Its IUPAC name is 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;2-[3-[[5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]propyl-methylamino]ethyl dihydrogen phosphate;5-(3-ethylsulfonylphenyl)-N-[3-[2-hydroxyethyl(methyl)amino]propyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide.

Molecular Properties

• Compound Name: 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;2-[3-[[5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]propyl-methylamino]ethyl dihydrogen phosphate;5-(3-ethylsulfonylphenyl)-N-[3-[2-hydroxyethyl(methyl)amino]propyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide
• PubChem CID: 161328530
• Molecular Formula: C114H142N16O22P2S4
• Molecular Weight: 2278.70 g/mol
• Exact Mass: 2276.88
• IUPAC Name: 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;2-[3-[[5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]propyl-methylamino]ethyl dihydrogen phosphate;5-(3-ethylsulfonylphenyl)-N-[3-[2-hydroxyethyl(methyl)amino]propyl]-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.CCS(=O)(=O)c1cccc(-c2cc(C(=O)NCCCN(C)CCO)c(C)c3[nH]c4ncc(C)cc4c23)c1.CCS(=O)(=O)c1cccc(-c2cc(C(=O)NCCCN(C)CCOP(=O)(O)O)c(C)c3[nH]c4ncc(C)cc4c23)c1
• InChI: InChI=1S/C29H37N4O7PS.C29H36N4O4S.C28H35N4O7PS.C28H34N4O4S/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;1-5-41(37,38)21-9-6-8-20(15-21)23-16-22(19(3)26-25(23)24-14-18(2)17-30-27(24)31-26)28(33)29-10-7-11-32(4)12-13-39-40(34,35)36;1-5-37(35,36)21-9-6-8-20(15-21)23-16-22(28(34)29-10-7-11-32(4)12-13-33)19(3)26-25(23)24-14-18(2)17-30-27(24)31-26/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);6,8-9,14-17H,5,7,10-13H2,1-4H3,(H,29,33)(H,30,31)(H2,34,35,36);6,8-9,14-17,33H,5,7,10-13H2,1-4H3,(H,29,34)(H,30,31)
• InChIKey: VLCHPBYMFHLMIK-UHFFFAOYSA-N
• XLogP: 16.36
• TPSA: 554.62 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 26
• Rotatable Bonds: 46
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2278.70
LogP ≤ 5	16.36
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 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;2-[3-[[5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]propyl-methylamino]ethyl dihydrogen phosphate;5-(3-ethylsulfonylphenyl)-N-[3-[2-hydroxyethyl(methyl)amino]propyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide?

The IUPAC name of 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;2-[3-[[5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]propyl-methylamino]ethyl dihydrogen phosphate;5-(3-ethylsulfonylphenyl)-N-[3-[2-hydroxyethyl(methyl)amino]propyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide (CID 161328530) is 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;2-[3-[[5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]propyl-methylamino]ethyl dihydrogen phosphate;5-(3-ethylsulfonylphenyl)-N-[3-[2-hydroxyethyl(methyl)amino]propyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide.

What is the SMILES notation for 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;2-[3-[[5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]propyl-methylamino]ethyl dihydrogen phosphate;5-(3-ethylsulfonylphenyl)-N-[3-[2-hydroxyethyl(methyl)amino]propyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide?

The canonical SMILES for 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;2-[3-[[5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]propyl-methylamino]ethyl dihydrogen phosphate;5-(3-ethylsulfonylphenyl)-N-[3-[2-hydroxyethyl(methyl)amino]propyl]-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.CCS(=O)(=O)c1cccc(-c2cc(C(=O)NCCCN(C)CCO)c(C)c3[nH]c4ncc(C)cc4c23)c1.CCS(=O)(=O)c1cccc(-c2cc(C(=O)NCCCN(C)CCOP(=O)(O)O)c(C)c3[nH]c4ncc(C)cc4c23)c1.

What is the InChIKey of 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;2-[3-[[5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]propyl-methylamino]ethyl dihydrogen phosphate;5-(3-ethylsulfonylphenyl)-N-[3-[2-hydroxyethyl(methyl)amino]propyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide?

The InChIKey is VLCHPBYMFHLMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N4O7PS.C29H36N4O4S.C28H35N4O7PS.C28H34N4O4S/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;1-5-41(37,38)21-9-6-8-20(15-21)23-16-22(19(3)26-25(23)24-14-18(2)17-30-27(24)31-26)28(33)29-10-7-11-32(4)12-13-39-40(34,35)36;1-5-37(35,36)21-9-6-8-20(15-21)23-16-22(28(34)29-10-7-11-32(4)12-13-33)19(3)26-25(23)24-14-18(2)17-30-27(24)31-26/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);6,8-9,14-17H,5,7,10-13H2,1-4H3,(H,29,33)(H,30,31)(H2,34,35,36);6,8-9,14-17,33H,5,7,10-13H2,1-4H3,(H,29,34)(H,30,31).

What are the key properties of 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;2-[3-[[5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]propyl-methylamino]ethyl dihydrogen phosphate;5-(3-ethylsulfonylphenyl)-N-[3-[2-hydroxyethyl(methyl)amino]propyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide?

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;2-[3-[[5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]propyl-methylamino]ethyl dihydrogen phosphate;5-(3-ethylsulfonylphenyl)-N-[3-[2-hydroxyethyl(methyl)amino]propyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide has a molecular weight of 2278.70 g/mol, XLogP of 16.36, 46 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 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;2-[3-[[5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbonyl]amino]propyl-methylamino]ethyl dihydrogen phosphate;5-(3-ethylsulfonylphenyl)-N-[3-[2-hydroxyethyl(methyl)amino]propyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide is sourced from PubChem (CID 161328530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).