2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethanol;[2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethyl] dihydrogen phosphate;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-1,1-difluoropropyl]amino]ethanol;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-1,1-difluoropropyl]amino]ethyl dihydrogen phosphate

C108H120Cl2F8N12O22P2S4 — CID 158537866

About 2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethanol;[2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethyl] dihydrogen phosphate;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-1,1-difluoropropyl]amino]ethanol;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-1,1-difluoropropyl]amino]ethyl dihydrogen phosphate

2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethanol;[2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethyl] dihydrogen phosphate;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-1,1-difluoropropyl]amino]ethanol;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-1,1-difluoropropyl]amino]ethyl dihydrogen phosphate (PubChem CID 158537866) has the molecular formula C108H120Cl2F8N12O22P2S4 and a molecular weight of 2351.32 g/mol. Its IUPAC name is 2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethanol;[2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethyl] dihydrogen phosphate;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-1,1-difluoropropyl]amino]ethanol;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-1,1-difluoropropyl]amino]ethyl dihydrogen phosphate.

Molecular Properties

• Compound Name: 2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethanol;[2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethyl] dihydrogen phosphate;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-1,1-difluoropropyl]amino]ethanol;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-1,1-difluoropropyl]amino]ethyl dihydrogen phosphate
• PubChem CID: 158537866
• Molecular Formula: C108H120Cl2F8N12O22P2S4
• Molecular Weight: 2351.32 g/mol
• Exact Mass: 2348.62
• IUPAC Name: 2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethanol;[2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethyl] dihydrogen phosphate;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-1,1-difluoropropyl]amino]ethanol;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-1,1-difluoropropyl]amino]ethyl dihydrogen phosphate
• SMILES: CCN(CCCOc1ccc(-c2cccc(S(=O)(=O)C3CC3)c2)c2c1[nH]c1ncc(Cl)cc12)C(F)(F)CO.CCN(CCCOc1ccc(-c2cccc(S(=O)(=O)C3CC3)c2)c2c1[nH]c1ncc(Cl)cc12)C(F)(F)COP(=O)(O)O.CCN(CCO)C(F)(F)CCOc1ccc(-c2cccc(S(=O)(=O)CC)c2)c2c1[nH]c1ncc(C)cc12.CCN(CCOP(=O)(O)O)C(F)(F)CCOc1ccc(-c2cccc(S(=O)(=O)CC)c2)c2c1[nH]c1ncc(C)cc12
• InChI: InChI=1S/C27H29ClF2N3O7PS.C27H28ClF2N3O4S.C27H32F2N3O7PS.C27H31F2N3O4S/c1-2-33(27(29,30)16-40-41(34,35)36)11-4-12-39-23-10-9-21(24-22-14-18(28)15-31-26(22)32-25(23)24)17-5-3-6-20(13-17)42(37,38)19-7-8-19;1-2-33(27(29,30)16-34)11-4-12-37-23-10-9-21(24-22-14-18(28)15-31-26(22)32-25(23)24)17-5-3-6-20(13-17)38(35,36)19-7-8-19;1-4-32(12-14-39-40(33,34)35)27(28,29)11-13-38-23-10-9-21(19-7-6-8-20(16-19)41(36,37)5-2)24-22-15-18(3)17-30-26(22)31-25(23)24;1-4-32(12-13-33)27(28,29)11-14-36-23-10-9-21(19-7-6-8-20(16-19)37(34,35)5-2)24-22-15-18(3)17-30-26(22)31-25(23)24/h3,5-6,9-10,13-15,19H,2,4,7-8,11-12,16H2,1H3,(H,31,32)(H2,34,35,36);3,5-6,9-10,13-15,19,34H,2,4,7-8,11-12,16H2,1H3,(H,31,32);6-10,15-17H,4-5,11-14H2,1-3H3,(H,30,31)(H2,33,34,35);6-10,15-17,33H,4-5,11-14H2,1-3H3,(H,30,31)
• InChIKey: HODWQXWRVQOMPP-UHFFFAOYSA-N
• XLogP: 21.85
• TPSA: 475.14 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 48
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2351.32
LogP ≤ 5	21.85
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethanol;[2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethyl] dihydrogen phosphate;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-1,1-difluoropropyl]amino]ethanol;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-1,1-difluoropropyl]amino]ethyl dihydrogen phosphate?

The IUPAC name of 2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethanol;[2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethyl] dihydrogen phosphate;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-1,1-difluoropropyl]amino]ethanol;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-1,1-difluoropropyl]amino]ethyl dihydrogen phosphate (CID 158537866) is 2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethanol;[2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethyl] dihydrogen phosphate;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-1,1-difluoropropyl]amino]ethanol;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-1,1-difluoropropyl]amino]ethyl dihydrogen phosphate.

What is the SMILES notation for 2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethanol;[2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethyl] dihydrogen phosphate;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-1,1-difluoropropyl]amino]ethanol;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-1,1-difluoropropyl]amino]ethyl dihydrogen phosphate?

The canonical SMILES for 2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethanol;[2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethyl] dihydrogen phosphate;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-1,1-difluoropropyl]amino]ethanol;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-1,1-difluoropropyl]amino]ethyl dihydrogen phosphate is CCN(CCCOc1ccc(-c2cccc(S(=O)(=O)C3CC3)c2)c2c1[nH]c1ncc(Cl)cc12)C(F)(F)CO.CCN(CCCOc1ccc(-c2cccc(S(=O)(=O)C3CC3)c2)c2c1[nH]c1ncc(Cl)cc12)C(F)(F)COP(=O)(O)O.CCN(CCO)C(F)(F)CCOc1ccc(-c2cccc(S(=O)(=O)CC)c2)c2c1[nH]c1ncc(C)cc12.CCN(CCOP(=O)(O)O)C(F)(F)CCOc1ccc(-c2cccc(S(=O)(=O)CC)c2)c2c1[nH]c1ncc(C)cc12.

What is the InChIKey of 2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethanol;[2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethyl] dihydrogen phosphate;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-1,1-difluoropropyl]amino]ethanol;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-1,1-difluoropropyl]amino]ethyl dihydrogen phosphate?

The InChIKey is HODWQXWRVQOMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF2N3O7PS.C27H28ClF2N3O4S.C27H32F2N3O7PS.C27H31F2N3O4S/c1-2-33(27(29,30)16-40-41(34,35)36)11-4-12-39-23-10-9-21(24-22-14-18(28)15-31-26(22)32-25(23)24)17-5-3-6-20(13-17)42(37,38)19-7-8-19;1-2-33(27(29,30)16-34)11-4-12-37-23-10-9-21(24-22-14-18(28)15-31-26(22)32-25(23)24)17-5-3-6-20(13-17)38(35,36)19-7-8-19;1-4-32(12-14-39-40(33,34)35)27(28,29)11-13-38-23-10-9-21(19-7-6-8-20(16-19)41(36,37)5-2)24-22-15-18(3)17-30-26(22)31-25(23)24;1-4-32(12-13-33)27(28,29)11-14-36-23-10-9-21(19-7-6-8-20(16-19)37(34,35)5-2)24-22-15-18(3)17-30-26(22)31-25(23)24/h3,5-6,9-10,13-15,19H,2,4,7-8,11-12,16H2,1H3,(H,31,32)(H2,34,35,36);3,5-6,9-10,13-15,19,34H,2,4,7-8,11-12,16H2,1H3,(H,31,32);6-10,15-17H,4-5,11-14H2,1-3H3,(H,30,31)(H2,33,34,35);6-10,15-17,33H,4-5,11-14H2,1-3H3,(H,30,31).

What are the key properties of 2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethanol;[2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethyl] dihydrogen phosphate;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-1,1-difluoropropyl]amino]ethanol;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-1,1-difluoropropyl]amino]ethyl dihydrogen phosphate?

2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethanol;[2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethyl] dihydrogen phosphate;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-1,1-difluoropropyl]amino]ethanol;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-1,1-difluoropropyl]amino]ethyl dihydrogen phosphate has a molecular weight of 2351.32 g/mol, XLogP of 21.85, 48 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethanol;[2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethyl] dihydrogen phosphate;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-1,1-difluoropropyl]amino]ethanol;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-1,1-difluoropropyl]amino]ethyl dihydrogen phosphate is sourced from PubChem (CID 158537866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).