acetonitrile;(6S)-5-[4-[3-(5-bromo-1H-indol-2-yl)propoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;tert-butyl (4S)-5-amino-4-[6-[2-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate;(3S)-3-[6-[2-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C154H158BBrN10O19 — CID 158128710

About acetonitrile;(6S)-5-[4-[3-(5-bromo-1H-indol-2-yl)propoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;tert-butyl (4S)-5-amino-4-[6-[2-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate;(3S)-3-[6-[2-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

acetonitrile;(6S)-5-[4-[3-(5-bromo-1H-indol-2-yl)propoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;tert-butyl (4S)-5-amino-4-[6-[2-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate;(3S)-3-[6-[2-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 158128710) has the molecular formula C154H158BBrN10O19 and a molecular weight of 2543.72 g/mol. Its IUPAC name is acetonitrile;(6S)-5-[4-[3-(5-bromo-1H-indol-2-yl)propoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;tert-butyl (4S)-5-amino-4-[6-[2-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate;(3S)-3-[6-[2-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: acetonitrile;(6S)-5-[4-[3-(5-bromo-1H-indol-2-yl)propoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;tert-butyl (4S)-5-amino-4-[6-[2-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate;(3S)-3-[6-[2-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 158128710
• Molecular Formula: C154H158BBrN10O19
• Molecular Weight: 2543.72 g/mol
• Exact Mass: 2541.10
• IUPAC Name: acetonitrile;(6S)-5-[4-[3-(5-bromo-1H-indol-2-yl)propoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;tert-butyl (4S)-5-amino-4-[6-[2-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate;(3S)-3-[6-[2-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC#N.CC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2cc(-c3ccc4[nH]c(CCCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)cc4c3)ccc2C1=O.CC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2C1=O.O=C1CC[C@H](N2Cc3cc(-c4ccc5[nH]c(CCCOc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)cc5c4)ccc3C2=O)C(=O)N1.Oc1ccc2c(c1)CC[C@H](c1ccccc1)C2c1ccc(OCCCc2cc3cc(Br)ccc3[nH]2)cc1
• InChI: InChI=1S/C50H51N3O6.C46H41N3O5.C33H30BrNO2.C23H33BN2O6.C2H3N/c1-50(2,3)59-46(55)24-23-45(48(51)56)53-30-37-27-33(13-20-43(37)49(53)57)34-15-22-44-36(26-34)28-38(52-44)10-7-25-58-40-17-11-32(12-18-40)47-41(31-8-5-4-6-9-31)19-14-35-29-39(54)16-21-42(35)47;50-36-13-18-39-32(26-36)11-16-38(28-5-2-1-3-6-28)44(39)29-8-14-37(15-9-29)54-22-4-7-35-25-33-23-31(12-19-41(33)47-35)30-10-17-40-34(24-30)27-49(46(40)53)42-20-21-43(51)48-45(42)52;34-26-11-17-32-25(19-26)20-27(35-32)7-4-18-37-29-13-8-23(9-14-29)33-30(22-5-2-1-3-6-22)15-10-24-21-28(36)12-16-31(24)33;1-21(2,3)30-18(27)11-10-17(19(25)28)26-13-14-12-15(8-9-16(14)20(26)29)24-31-22(4,5)23(6,7)32-24;1-2-3/h4-6,8-9,11-13,15-18,20-22,26-29,41,45,47,52,54H,7,10,14,19,23-25,30H2,1-3H3,(H2,51,56);1-3,5-6,8-10,12-15,17-19,23-26,38,42,44,47,50H,4,7,11,16,20-22,27H2,(H,48,51,52);1-3,5-6,8-9,11-14,16-17,19-21,30,33,35-36H,4,7,10,15,18H2;8-9,12,17H,10-11,13H2,1-7H3,(H2,25,28);1H3/t41-,45+,47+;38-,42+,44+;30-,33?;17-;/m1110./s1
• InChIKey: FSMREMKOLDSULS-PWHJEAQTSA-N
• XLogP: 28.48
• TPSA: 423.88 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 35
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2543.72
LogP ≤ 5	28.48
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetonitrile;(6S)-5-[4-[3-(5-bromo-1H-indol-2-yl)propoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;tert-butyl (4S)-5-amino-4-[6-[2-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate;(3S)-3-[6-[2-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of acetonitrile;(6S)-5-[4-[3-(5-bromo-1H-indol-2-yl)propoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;tert-butyl (4S)-5-amino-4-[6-[2-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate;(3S)-3-[6-[2-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 158128710) is acetonitrile;(6S)-5-[4-[3-(5-bromo-1H-indol-2-yl)propoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;tert-butyl (4S)-5-amino-4-[6-[2-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate;(3S)-3-[6-[2-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for acetonitrile;(6S)-5-[4-[3-(5-bromo-1H-indol-2-yl)propoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;tert-butyl (4S)-5-amino-4-[6-[2-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate;(3S)-3-[6-[2-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for acetonitrile;(6S)-5-[4-[3-(5-bromo-1H-indol-2-yl)propoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;tert-butyl (4S)-5-amino-4-[6-[2-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate;(3S)-3-[6-[2-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC#N.CC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2cc(-c3ccc4[nH]c(CCCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)cc4c3)ccc2C1=O.CC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2C1=O.O=C1CC[C@H](N2Cc3cc(-c4ccc5[nH]c(CCCOc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)cc5c4)ccc3C2=O)C(=O)N1.Oc1ccc2c(c1)CC[C@H](c1ccccc1)C2c1ccc(OCCCc2cc3cc(Br)ccc3[nH]2)cc1.

What is the InChIKey of acetonitrile;(6S)-5-[4-[3-(5-bromo-1H-indol-2-yl)propoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;tert-butyl (4S)-5-amino-4-[6-[2-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate;(3S)-3-[6-[2-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is FSMREMKOLDSULS-PWHJEAQTSA-N. The full InChI is InChI=1S/C50H51N3O6.C46H41N3O5.C33H30BrNO2.C23H33BN2O6.C2H3N/c1-50(2,3)59-46(55)24-23-45(48(51)56)53-30-37-27-33(13-20-43(37)49(53)57)34-15-22-44-36(26-34)28-38(52-44)10-7-25-58-40-17-11-32(12-18-40)47-41(31-8-5-4-6-9-31)19-14-35-29-39(54)16-21-42(35)47;50-36-13-18-39-32(26-36)11-16-38(28-5-2-1-3-6-28)44(39)29-8-14-37(15-9-29)54-22-4-7-35-25-33-23-31(12-19-41(33)47-35)30-10-17-40-34(24-30)27-49(46(40)53)42-20-21-43(51)48-45(42)52;34-26-11-17-32-25(19-26)20-27(35-32)7-4-18-37-29-13-8-23(9-14-29)33-30(22-5-2-1-3-6-22)15-10-24-21-28(36)12-16-31(24)33;1-21(2,3)30-18(27)11-10-17(19(25)28)26-13-14-12-15(8-9-16(14)20(26)29)24-31-22(4,5)23(6,7)32-24;1-2-3/h4-6,8-9,11-13,15-18,20-22,26-29,41,45,47,52,54H,7,10,14,19,23-25,30H2,1-3H3,(H2,51,56);1-3,5-6,8-10,12-15,17-19,23-26,38,42,44,47,50H,4,7,11,16,20-22,27H2,(H,48,51,52);1-3,5-6,8-9,11-14,16-17,19-21,30,33,35-36H,4,7,10,15,18H2;8-9,12,17H,10-11,13H2,1-7H3,(H2,25,28);1H3/t41-,45+,47+;38-,42+,44+;30-,33?;17-;/m1110./s1.

What are the key properties of acetonitrile;(6S)-5-[4-[3-(5-bromo-1H-indol-2-yl)propoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;tert-butyl (4S)-5-amino-4-[6-[2-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate;(3S)-3-[6-[2-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

acetonitrile;(6S)-5-[4-[3-(5-bromo-1H-indol-2-yl)propoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;tert-butyl (4S)-5-amino-4-[6-[2-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate;(3S)-3-[6-[2-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 2543.72 g/mol, XLogP of 28.48, 35 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;(6S)-5-[4-[3-(5-bromo-1H-indol-2-yl)propoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;tert-butyl (4S)-5-amino-4-[6-[2-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate;(3S)-3-[6-[2-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 158128710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).