5-[4-[4-(1,2-dihydroxyethyl)-3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile;5-[4-[3-[(2S)-2,3-dihydroxypropyl]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile;5-[4-[4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-prop-2-enylindol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile

C87H75F9N6O13 — CID 160792845

About 5-[4-[4-(1,2-dihydroxyethyl)-3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile;5-[4-[3-[(2S)-2,3-dihydroxypropyl]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile;5-[4-[4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-prop-2-enylindol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile

5-[4-[4-(1,2-dihydroxyethyl)-3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile;5-[4-[3-[(2S)-2,3-dihydroxypropyl]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile;5-[4-[4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-prop-2-enylindol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile (PubChem CID 160792845) has the molecular formula C87H75F9N6O13 and a molecular weight of 1583.57 g/mol. Its IUPAC name is 5-[4-[4-(1,2-dihydroxyethyl)-3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile;5-[4-[3-[(2S)-2,3-dihydroxypropyl]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile;5-[4-[4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-prop-2-enylindol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 5-[4-[4-(1,2-dihydroxyethyl)-3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile;5-[4-[3-[(2S)-2,3-dihydroxypropyl]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile;5-[4-[4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-prop-2-enylindol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 160792845
• Molecular Formula: C87H75F9N6O13
• Molecular Weight: 1583.57 g/mol
• Exact Mass: 1582.52
• IUPAC Name: 5-[4-[4-(1,2-dihydroxyethyl)-3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile;5-[4-[3-[(2S)-2,3-dihydroxypropyl]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile;5-[4-[4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-prop-2-enylindol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile
• SMILES: C=CCc1cn(-c2ccc(Oc3ccc(C(F)(F)F)c(C#N)c3)cc2)c2cccc([C@H]3COC(C)(C)O3)c12.CC1(C)OC[C@H](c2cccc3c2c(C[C@H](O)CO)cn3-c2ccc(Oc3ccc(C(F)(F)F)c(C#N)c3)cc2)O1.N#Cc1cc(Oc2ccc(-n3cc(C[C@H](O)CO)c4c(C(O)CO)cccc43)cc2)ccc1C(F)(F)F
• InChI: InChI=1S/C30H27F3N2O5.C30H25F3N2O3.C27H23F3N2O5/c1-29(2)38-17-27(40-29)24-4-3-5-26-28(24)19(12-21(37)16-36)15-35(26)20-6-8-22(9-7-20)39-23-10-11-25(30(31,32)33)18(13-23)14-34;1-4-6-19-17-35(26-8-5-7-24(28(19)26)27-18-36-29(2,3)38-27)21-9-11-22(12-10-21)37-23-13-14-25(30(31,32)33)20(15-23)16-34;28-27(29,30)23-9-8-21(11-16(23)12-31)37-20-6-4-18(5-7-20)32-13-17(10-19(35)14-33)26-22(25(36)15-34)2-1-3-24(26)32/h3-11,13,15,21,27,36-37H,12,16-17H2,1-2H3;4-5,7-15,17,27H,1,6,18H2,2-3H3;1-9,11,13,19,25,33-36H,10,14-15H2/t21-,27+;27-;19-,25?/m010/s1
• InChIKey: SCAXLUCHBGBMSS-LNANJUNCSA-N
• XLogP: 18.13
• TPSA: 272.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1583.57
LogP ≤ 5	18.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(1,2-dihydroxyethyl)-3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile;5-[4-[3-[(2S)-2,3-dihydroxypropyl]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile;5-[4-[4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-prop-2-enylindol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 5-[4-[4-(1,2-dihydroxyethyl)-3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile;5-[4-[3-[(2S)-2,3-dihydroxypropyl]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile;5-[4-[4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-prop-2-enylindol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile (CID 160792845) is 5-[4-[4-(1,2-dihydroxyethyl)-3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile;5-[4-[3-[(2S)-2,3-dihydroxypropyl]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile;5-[4-[4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-prop-2-enylindol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 5-[4-[4-(1,2-dihydroxyethyl)-3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile;5-[4-[3-[(2S)-2,3-dihydroxypropyl]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile;5-[4-[4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-prop-2-enylindol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 5-[4-[4-(1,2-dihydroxyethyl)-3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile;5-[4-[3-[(2S)-2,3-dihydroxypropyl]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile;5-[4-[4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-prop-2-enylindol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile is C=CCc1cn(-c2ccc(Oc3ccc(C(F)(F)F)c(C#N)c3)cc2)c2cccc([C@H]3COC(C)(C)O3)c12.CC1(C)OC[C@H](c2cccc3c2c(C[C@H](O)CO)cn3-c2ccc(Oc3ccc(C(F)(F)F)c(C#N)c3)cc2)O1.N#Cc1cc(Oc2ccc(-n3cc(C[C@H](O)CO)c4c(C(O)CO)cccc43)cc2)ccc1C(F)(F)F.

What is the InChIKey of 5-[4-[4-(1,2-dihydroxyethyl)-3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile;5-[4-[3-[(2S)-2,3-dihydroxypropyl]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile;5-[4-[4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-prop-2-enylindol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile?

The InChIKey is SCAXLUCHBGBMSS-LNANJUNCSA-N. The full InChI is InChI=1S/C30H27F3N2O5.C30H25F3N2O3.C27H23F3N2O5/c1-29(2)38-17-27(40-29)24-4-3-5-26-28(24)19(12-21(37)16-36)15-35(26)20-6-8-22(9-7-20)39-23-10-11-25(30(31,32)33)18(13-23)14-34;1-4-6-19-17-35(26-8-5-7-24(28(19)26)27-18-36-29(2,3)38-27)21-9-11-22(12-10-21)37-23-13-14-25(30(31,32)33)20(15-23)16-34;28-27(29,30)23-9-8-21(11-16(23)12-31)37-20-6-4-18(5-7-20)32-13-17(10-19(35)14-33)26-22(25(36)15-34)2-1-3-24(26)32/h3-11,13,15,21,27,36-37H,12,16-17H2,1-2H3;4-5,7-15,17,27H,1,6,18H2,2-3H3;1-9,11,13,19,25,33-36H,10,14-15H2/t21-,27+;27-;19-,25?/m010/s1.

What are the key properties of 5-[4-[4-(1,2-dihydroxyethyl)-3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile;5-[4-[3-[(2S)-2,3-dihydroxypropyl]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile;5-[4-[4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-prop-2-enylindol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile?

5-[4-[4-(1,2-dihydroxyethyl)-3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile;5-[4-[3-[(2S)-2,3-dihydroxypropyl]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile;5-[4-[4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-prop-2-enylindol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile has a molecular weight of 1583.57 g/mol, XLogP of 18.13, 21 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(1,2-dihydroxyethyl)-3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile;5-[4-[3-[(2S)-2,3-dihydroxypropyl]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile;5-[4-[4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-prop-2-enylindol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 160792845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).