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

C108H120Cl2F8N12O22P2S4 — CID 159099479

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

2-[[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]-1,1-difluoropropyl]-ethylamino]ethanol;2-[[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]-1,1-difluoropropyl]-ethylamino]ethyl dihydrogen phosphate;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-3,3-difluoropropyl]amino]ethanol;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-3,3-difluoropropyl]amino]ethyl dihydrogen phosphate (PubChem CID 159099479) 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]-1,1-difluoropropyl]-ethylamino]ethanol;2-[[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]-1,1-difluoropropyl]-ethylamino]ethyl dihydrogen phosphate;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-3,3-difluoropropyl]amino]ethanol;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-3,3-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]-1,1-difluoropropyl]-ethylamino]ethanol;2-[[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]-1,1-difluoropropyl]-ethylamino]ethyl dihydrogen phosphate;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-3,3-difluoropropyl]amino]ethanol;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-3,3-difluoropropyl]amino]ethyl dihydrogen phosphate
• PubChem CID: 159099479
• 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]-1,1-difluoropropyl]-ethylamino]ethanol;2-[[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]-1,1-difluoropropyl]-ethylamino]ethyl dihydrogen phosphate;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-3,3-difluoropropyl]amino]ethanol;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-3,3-difluoropropyl]amino]ethyl dihydrogen phosphate
• SMILES: CCN(CCO)C(F)(F)CCOc1ccc(-c2cccc(S(=O)(=O)C3CC3)c2)c2c1[nH]c1ncc(Cl)cc12.CCN(CCO)CCC(F)(F)Oc1ccc(-c2cccc(S(=O)(=O)CC)c2)c2c1[nH]c1ncc(C)cc12.CCN(CCOP(=O)(O)O)C(F)(F)CCOc1ccc(-c2cccc(S(=O)(=O)C3CC3)c2)c2c1[nH]c1ncc(Cl)cc12.CCN(CCOP(=O)(O)O)CCC(F)(F)Oc1ccc(-c2cccc(S(=O)(=O)CC)c2)c2c1[nH]c1ncc(C)cc12
• InChI: InChI=1S/C27H29ClF2N3O7PS.C27H28ClF2N3O4S.C27H32F2N3O7PS.C27H31F2N3O4S/c1-2-33(11-13-40-41(34,35)36)27(29,30)10-12-39-23-9-8-21(24-22-15-18(28)16-31-26(22)32-25(23)24)17-4-3-5-20(14-17)42(37,38)19-6-7-19;1-2-33(11-12-34)27(29,30)10-13-37-23-9-8-21(24-22-15-18(28)16-31-26(22)32-25(23)24)17-4-3-5-20(14-17)38(35,36)19-6-7-19;1-4-32(13-14-38-40(33,34)35)12-11-27(28,29)39-23-10-9-21(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(13-14-33)12-11-27(28,29)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/h3-5,8-9,14-16,19H,2,6-7,10-13H2,1H3,(H,31,32)(H2,34,35,36);3-5,8-9,14-16,19,34H,2,6-7,10-13H2,1H3,(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: KDCDPVGPUFJOIP-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': '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]-1,1-difluoropropyl]-ethylamino]ethanol;2-[[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]-1,1-difluoropropyl]-ethylamino]ethyl dihydrogen phosphate;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-3,3-difluoropropyl]amino]ethanol;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-3,3-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]-1,1-difluoropropyl]-ethylamino]ethanol;2-[[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]-1,1-difluoropropyl]-ethylamino]ethyl dihydrogen phosphate;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-3,3-difluoropropyl]amino]ethanol;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-3,3-difluoropropyl]amino]ethyl dihydrogen phosphate (CID 159099479) is 2-[[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]-1,1-difluoropropyl]-ethylamino]ethanol;2-[[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]-1,1-difluoropropyl]-ethylamino]ethyl dihydrogen phosphate;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-3,3-difluoropropyl]amino]ethanol;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-3,3-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]-1,1-difluoropropyl]-ethylamino]ethanol;2-[[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]-1,1-difluoropropyl]-ethylamino]ethyl dihydrogen phosphate;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-3,3-difluoropropyl]amino]ethanol;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-3,3-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]-1,1-difluoropropyl]-ethylamino]ethanol;2-[[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]-1,1-difluoropropyl]-ethylamino]ethyl dihydrogen phosphate;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-3,3-difluoropropyl]amino]ethanol;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-3,3-difluoropropyl]amino]ethyl dihydrogen phosphate is CCN(CCO)C(F)(F)CCOc1ccc(-c2cccc(S(=O)(=O)C3CC3)c2)c2c1[nH]c1ncc(Cl)cc12.CCN(CCO)CCC(F)(F)Oc1ccc(-c2cccc(S(=O)(=O)CC)c2)c2c1[nH]c1ncc(C)cc12.CCN(CCOP(=O)(O)O)C(F)(F)CCOc1ccc(-c2cccc(S(=O)(=O)C3CC3)c2)c2c1[nH]c1ncc(Cl)cc12.CCN(CCOP(=O)(O)O)CCC(F)(F)Oc1ccc(-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]-1,1-difluoropropyl]-ethylamino]ethanol;2-[[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]-1,1-difluoropropyl]-ethylamino]ethyl dihydrogen phosphate;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-3,3-difluoropropyl]amino]ethanol;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-3,3-difluoropropyl]amino]ethyl dihydrogen phosphate?

The InChIKey is KDCDPVGPUFJOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF2N3O7PS.C27H28ClF2N3O4S.C27H32F2N3O7PS.C27H31F2N3O4S/c1-2-33(11-13-40-41(34,35)36)27(29,30)10-12-39-23-9-8-21(24-22-15-18(28)16-31-26(22)32-25(23)24)17-4-3-5-20(14-17)42(37,38)19-6-7-19;1-2-33(11-12-34)27(29,30)10-13-37-23-9-8-21(24-22-15-18(28)16-31-26(22)32-25(23)24)17-4-3-5-20(14-17)38(35,36)19-6-7-19;1-4-32(13-14-38-40(33,34)35)12-11-27(28,29)39-23-10-9-21(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(13-14-33)12-11-27(28,29)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/h3-5,8-9,14-16,19H,2,6-7,10-13H2,1H3,(H,31,32)(H2,34,35,36);3-5,8-9,14-16,19,34H,2,6-7,10-13H2,1H3,(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]-1,1-difluoropropyl]-ethylamino]ethanol;2-[[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]-1,1-difluoropropyl]-ethylamino]ethyl dihydrogen phosphate;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-3,3-difluoropropyl]amino]ethanol;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-3,3-difluoropropyl]amino]ethyl dihydrogen phosphate?

2-[[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]-1,1-difluoropropyl]-ethylamino]ethanol;2-[[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]-1,1-difluoropropyl]-ethylamino]ethyl dihydrogen phosphate;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-3,3-difluoropropyl]amino]ethanol;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-3,3-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]-1,1-difluoropropyl]-ethylamino]ethanol;2-[[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]-1,1-difluoropropyl]-ethylamino]ethyl dihydrogen phosphate;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-3,3-difluoropropyl]amino]ethanol;2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-3,3-difluoropropyl]amino]ethyl dihydrogen phosphate is sourced from PubChem (CID 159099479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).