(2S,3S)-2,3-dihydroxybutanedioic acid;2-(6-fluoro-1H-indol-3-yl)ethanamine;6-fluoro-3-[4-[3-(2,2,3,3-tetrafluoropropoxy)phenyl]butyl]-1H-indole;1-methoxy-3-(2,2,3-trifluorobutoxy)benzene;propan-2-ol;hydrochloride

C49H59ClF9N3O10 — CID 160708940

About (2S,3S)-2,3-dihydroxybutanedioic acid;2-(6-fluoro-1H-indol-3-yl)ethanamine;6-fluoro-3-[4-[3-(2,2,3,3-tetrafluoropropoxy)phenyl]butyl]-1H-indole;1-methoxy-3-(2,2,3-trifluorobutoxy)benzene;propan-2-ol;hydrochloride

(2S,3S)-2,3-dihydroxybutanedioic acid;2-(6-fluoro-1H-indol-3-yl)ethanamine;6-fluoro-3-[4-[3-(2,2,3,3-tetrafluoropropoxy)phenyl]butyl]-1H-indole;1-methoxy-3-(2,2,3-trifluorobutoxy)benzene;propan-2-ol;hydrochloride (PubChem CID 160708940) has the molecular formula C49H59ClF9N3O10 and a molecular weight of 1056.46 g/mol. Its IUPAC name is (2S,3S)-2,3-dihydroxybutanedioic acid;2-(6-fluoro-1H-indol-3-yl)ethanamine;6-fluoro-3-[4-[3-(2,2,3,3-tetrafluoropropoxy)phenyl]butyl]-1H-indole;1-methoxy-3-(2,2,3-trifluorobutoxy)benzene;propan-2-ol;hydrochloride.

Molecular Properties

• Compound Name: (2S,3S)-2,3-dihydroxybutanedioic acid;2-(6-fluoro-1H-indol-3-yl)ethanamine;6-fluoro-3-[4-[3-(2,2,3,3-tetrafluoropropoxy)phenyl]butyl]-1H-indole;1-methoxy-3-(2,2,3-trifluorobutoxy)benzene;propan-2-ol;hydrochloride
• PubChem CID: 160708940
• Molecular Formula: C49H59ClF9N3O10
• Molecular Weight: 1056.46 g/mol
• Exact Mass: 1055.37
• IUPAC Name: (2S,3S)-2,3-dihydroxybutanedioic acid;2-(6-fluoro-1H-indol-3-yl)ethanamine;6-fluoro-3-[4-[3-(2,2,3,3-tetrafluoropropoxy)phenyl]butyl]-1H-indole;1-methoxy-3-(2,2,3-trifluorobutoxy)benzene;propan-2-ol;hydrochloride
• SMILES: CC(C)O.COc1cccc(OCC(F)(F)C(C)F)c1.Cl.Fc1ccc2c(CCCCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c2c1.NCCc1c[nH]c2cc(F)ccc12.O=C(O)[C@@H](O)[C@H](O)C(=O)O
• InChI: InChI=1S/C21H20F5NO.C11H13F3O2.C10H11FN2.C4H6O6.C3H8O.ClH/c22-16-8-9-18-15(12-27-19(18)11-16)6-2-1-4-14-5-3-7-17(10-14)28-13-21(25,26)20(23)24;1-8(12)11(13,14)7-16-10-5-3-4-9(6-10)15-2;11-8-1-2-9-7(3-4-12)6-13-10(9)5-8;5-1(3(7)8)2(6)4(9)10;1-3(2)4;/h3,5,7-12,20,27H,1-2,4,6,13H2;3-6,8H,7H2,1-2H3;1-2,5-6,13H,3-4,12H2;1-2,5-6H,(H,7,8)(H,9,10);3-4H,1-2H3;1H/t;;;1-,2-;;/m...0../s1
• InChIKey: XURUUXVZSBKUER-LZUPTZDBSA-N
• XLogP: 9.71
• TPSA: 220.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1056.46
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-dihydroxybutanedioic acid;2-(6-fluoro-1H-indol-3-yl)ethanamine;6-fluoro-3-[4-[3-(2,2,3,3-tetrafluoropropoxy)phenyl]butyl]-1H-indole;1-methoxy-3-(2,2,3-trifluorobutoxy)benzene;propan-2-ol;hydrochloride?

The IUPAC name of (2S,3S)-2,3-dihydroxybutanedioic acid;2-(6-fluoro-1H-indol-3-yl)ethanamine;6-fluoro-3-[4-[3-(2,2,3,3-tetrafluoropropoxy)phenyl]butyl]-1H-indole;1-methoxy-3-(2,2,3-trifluorobutoxy)benzene;propan-2-ol;hydrochloride (CID 160708940) is (2S,3S)-2,3-dihydroxybutanedioic acid;2-(6-fluoro-1H-indol-3-yl)ethanamine;6-fluoro-3-[4-[3-(2,2,3,3-tetrafluoropropoxy)phenyl]butyl]-1H-indole;1-methoxy-3-(2,2,3-trifluorobutoxy)benzene;propan-2-ol;hydrochloride.

What is the SMILES notation for (2S,3S)-2,3-dihydroxybutanedioic acid;2-(6-fluoro-1H-indol-3-yl)ethanamine;6-fluoro-3-[4-[3-(2,2,3,3-tetrafluoropropoxy)phenyl]butyl]-1H-indole;1-methoxy-3-(2,2,3-trifluorobutoxy)benzene;propan-2-ol;hydrochloride?

The canonical SMILES for (2S,3S)-2,3-dihydroxybutanedioic acid;2-(6-fluoro-1H-indol-3-yl)ethanamine;6-fluoro-3-[4-[3-(2,2,3,3-tetrafluoropropoxy)phenyl]butyl]-1H-indole;1-methoxy-3-(2,2,3-trifluorobutoxy)benzene;propan-2-ol;hydrochloride is CC(C)O.COc1cccc(OCC(F)(F)C(C)F)c1.Cl.Fc1ccc2c(CCCCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c2c1.NCCc1c[nH]c2cc(F)ccc12.O=C(O)[C@@H](O)[C@H](O)C(=O)O.

What is the InChIKey of (2S,3S)-2,3-dihydroxybutanedioic acid;2-(6-fluoro-1H-indol-3-yl)ethanamine;6-fluoro-3-[4-[3-(2,2,3,3-tetrafluoropropoxy)phenyl]butyl]-1H-indole;1-methoxy-3-(2,2,3-trifluorobutoxy)benzene;propan-2-ol;hydrochloride?

The InChIKey is XURUUXVZSBKUER-LZUPTZDBSA-N. The full InChI is InChI=1S/C21H20F5NO.C11H13F3O2.C10H11FN2.C4H6O6.C3H8O.ClH/c22-16-8-9-18-15(12-27-19(18)11-16)6-2-1-4-14-5-3-7-17(10-14)28-13-21(25,26)20(23)24;1-8(12)11(13,14)7-16-10-5-3-4-9(6-10)15-2;11-8-1-2-9-7(3-4-12)6-13-10(9)5-8;5-1(3(7)8)2(6)4(9)10;1-3(2)4;/h3,5,7-12,20,27H,1-2,4,6,13H2;3-6,8H,7H2,1-2H3;1-2,5-6,13H,3-4,12H2;1-2,5-6H,(H,7,8)(H,9,10);3-4H,1-2H3;1H/t;;;1-,2-;;/m...0../s1.

What are the key properties of (2S,3S)-2,3-dihydroxybutanedioic acid;2-(6-fluoro-1H-indol-3-yl)ethanamine;6-fluoro-3-[4-[3-(2,2,3,3-tetrafluoropropoxy)phenyl]butyl]-1H-indole;1-methoxy-3-(2,2,3-trifluorobutoxy)benzene;propan-2-ol;hydrochloride?

(2S,3S)-2,3-dihydroxybutanedioic acid;2-(6-fluoro-1H-indol-3-yl)ethanamine;6-fluoro-3-[4-[3-(2,2,3,3-tetrafluoropropoxy)phenyl]butyl]-1H-indole;1-methoxy-3-(2,2,3-trifluorobutoxy)benzene;propan-2-ol;hydrochloride has a molecular weight of 1056.46 g/mol, XLogP of 9.71, 19 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2,3-dihydroxybutanedioic acid;2-(6-fluoro-1H-indol-3-yl)ethanamine;6-fluoro-3-[4-[3-(2,2,3,3-tetrafluoropropoxy)phenyl]butyl]-1H-indole;1-methoxy-3-(2,2,3-trifluorobutoxy)benzene;propan-2-ol;hydrochloride is sourced from PubChem (CID 160708940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).