tert-butyl N-[1-[(1-amino-1-oxopropan-2-yl)-methanidylamino]-3-[5-(4-formylphenoxy)-1H-indol-3-yl]-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[(1-amino-1-oxopropan-2-yl)-methanidylamino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[1-cyanoethyl(methanidyl)amino]-3-[5-(4-formylphenoxy)-1H-indol-3-yl]-1-oxopropan-2-yl]carbamate;N-(1-cyanoethyl)-3-[5-(4-formylphenoxy)-1H-indol-3-yl]-N-methanidyl-2-(methylideneamino)propanamide;4-[[3-[3-[1-cyanoethyl(methanidyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1H-indol-5-yl]oxy]benzoic acid;4-fluorobenzaldehyde;trifluoro(hydroperoxy)methane;pentakis(yttrium)

C132H138F4N20O28Y5-10 — CID 158723176

About tert-butyl N-[1-[(1-amino-1-oxopropan-2-yl)-methanidylamino]-3-[5-(4-formylphenoxy)-1H-indol-3-yl]-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[(1-amino-1-oxopropan-2-yl)-methanidylamino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[1-cyanoethyl(methanidyl)amino]-3-[5-(4-formylphenoxy)-1H-indol-3-yl]-1-oxopropan-2-yl]carbamate;N-(1-cyanoethyl)-3-[5-(4-formylphenoxy)-1H-indol-3-yl]-N-methanidyl-2-(methylideneamino)propanamide;4-[[3-[3-[1-cyanoethyl(methanidyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1H-indol-5-yl]oxy]benzoic acid;4-fluorobenzaldehyde;trifluoro(hydroperoxy)methane;pentakis(yttrium)

tert-butyl N-[1-[(1-amino-1-oxopropan-2-yl)-methanidylamino]-3-[5-(4-formylphenoxy)-1H-indol-3-yl]-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[(1-amino-1-oxopropan-2-yl)-methanidylamino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[1-cyanoethyl(methanidyl)amino]-3-[5-(4-formylphenoxy)-1H-indol-3-yl]-1-oxopropan-2-yl]carbamate;N-(1-cyanoethyl)-3-[5-(4-formylphenoxy)-1H-indol-3-yl]-N-methanidyl-2-(methylideneamino)propanamide;4-[[3-[3-[1-cyanoethyl(methanidyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1H-indol-5-yl]oxy]benzoic acid;4-fluorobenzaldehyde;trifluoro(hydroperoxy)methane;pentakis(yttrium) (PubChem CID 158723176) has the molecular formula C132H138F4N20O28Y5-10 and a molecular weight of 2973.19 g/mol. Its IUPAC name is tert-butyl N-[1-[(1-amino-1-oxopropan-2-yl)-methanidylamino]-3-[5-(4-formylphenoxy)-1H-indol-3-yl]-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[(1-amino-1-oxopropan-2-yl)-methanidylamino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[1-cyanoethyl(methanidyl)amino]-3-[5-(4-formylphenoxy)-1H-indol-3-yl]-1-oxopropan-2-yl]carbamate;N-(1-cyanoethyl)-3-[5-(4-formylphenoxy)-1H-indol-3-yl]-N-methanidyl-2-(methylideneamino)propanamide;4-[[3-[3-[1-cyanoethyl(methanidyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1H-indol-5-yl]oxy]benzoic acid;4-fluorobenzaldehyde;trifluoro(hydroperoxy)methane;pentakis(yttrium).

Molecular Properties

• Compound Name: tert-butyl N-[1-[(1-amino-1-oxopropan-2-yl)-methanidylamino]-3-[5-(4-formylphenoxy)-1H-indol-3-yl]-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[(1-amino-1-oxopropan-2-yl)-methanidylamino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[1-cyanoethyl(methanidyl)amino]-3-[5-(4-formylphenoxy)-1H-indol-3-yl]-1-oxopropan-2-yl]carbamate;N-(1-cyanoethyl)-3-[5-(4-formylphenoxy)-1H-indol-3-yl]-N-methanidyl-2-(methylideneamino)propanamide;4-[[3-[3-[1-cyanoethyl(methanidyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1H-indol-5-yl]oxy]benzoic acid;4-fluorobenzaldehyde;trifluoro(hydroperoxy)methane;pentakis(yttrium)
• PubChem CID: 158723176
• Molecular Formula: C132H138F4N20O28Y5-10
• Molecular Weight: 2973.19 g/mol
• Exact Mass: 2971.53
• IUPAC Name: tert-butyl N-[1-[(1-amino-1-oxopropan-2-yl)-methanidylamino]-3-[5-(4-formylphenoxy)-1H-indol-3-yl]-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[(1-amino-1-oxopropan-2-yl)-methanidylamino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[1-cyanoethyl(methanidyl)amino]-3-[5-(4-formylphenoxy)-1H-indol-3-yl]-1-oxopropan-2-yl]carbamate;N-(1-cyanoethyl)-3-[5-(4-formylphenoxy)-1H-indol-3-yl]-N-methanidyl-2-(methylideneamino)propanamide;4-[[3-[3-[1-cyanoethyl(methanidyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1H-indol-5-yl]oxy]benzoic acid;4-fluorobenzaldehyde;trifluoro(hydroperoxy)methane;pentakis(yttrium)
• SMILES: C=NC(Cc1c[nH]c2ccc(Oc3ccc(C=O)cc3)cc12)C(=O)N([CH2-])C([CH2-])C#N.O=Cc1ccc(F)cc1.OOC(F)(F)F.[CH2-]C(C#N)N([CH2-])C(=O)C(Cc1c[nH]c2ccc(Oc3ccc(C(=O)O)cc3)cc12)NC(=O)OC(C)(C)C.[CH2-]C(C#N)N([CH2-])C(=O)C(Cc1c[nH]c2ccc(Oc3ccc(C=O)cc3)cc12)NC(=O)OC(C)(C)C.[CH2-]C(C(N)=O)N([CH2-])C(=O)C(Cc1c[nH]c2ccc(O)cc12)NC(=O)OC(C)(C)C.[CH2-]C(C(N)=O)N([CH2-])C(=O)C(Cc1c[nH]c2ccc(Oc3ccc(C=O)cc3)cc12)NC(=O)OC(C)(C)C.[Y].[Y].[Y].[Y].[Y]
• InChI: InChI=1S/C27H30N4O6.C27H28N4O6.C27H28N4O5.C23H20N4O3.C20H26N4O5.C7H5FO.CHF3O2.5Y/c1-16(24(28)33)31(5)25(34)23(30-26(35)37-27(2,3)4)12-18-14-29-22-11-10-20(13-21(18)22)36-19-8-6-17(15-32)7-9-19;1-16(14-28)31(5)24(32)23(30-26(35)37-27(2,3)4)12-18-15-29-22-11-10-20(13-21(18)22)36-19-8-6-17(7-9-19)25(33)34;1-17(14-28)31(5)25(33)24(30-26(34)36-27(2,3)4)12-19-15-29-23-11-10-21(13-22(19)23)35-20-8-6-18(16-32)7-9-20;1-15(12-24)27(3)23(29)22(25-2)10-17-13-26-21-9-8-19(11-20(17)21)30-18-6-4-16(14-28)5-7-18;1-11(17(21)26)24(5)18(27)16(23-19(28)29-20(2,3)4)8-12-10-22-15-7-6-13(25)9-14(12)15;8-7-3-1-6(5-9)2-4-7;2-1(3,4)6-5;;;;;/h6-11,13-16,23,29H,1,5,12H2,2-4H3,(H2,28,33)(H,30,35);6-11,13,15-16,23,29H,1,5,12H2,2-4H3,(H,30,35)(H,33,34);6-11,13,15-17,24,29H,1,5,12H2,2-4H3,(H,30,34);4-9,11,13-15,22,26H,1-3,10H2;6-7,9-11,16,22,25H,1,5,8H2,2-4H3,(H2,21,26)(H,23,28);1-5H;5H;;;;;/q5*-2
• InChIKey: IWPHDGCBDMSSNO-UHFFFAOYSA-N
• XLogP: 20.48
• TPSA: 695.92 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 31
• Rotatable Bonds: 40
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2973.19
LogP ≤ 5	20.48
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(1-amino-1-oxopropan-2-yl)-methanidylamino]-3-[5-(4-formylphenoxy)-1H-indol-3-yl]-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[(1-amino-1-oxopropan-2-yl)-methanidylamino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[1-cyanoethyl(methanidyl)amino]-3-[5-(4-formylphenoxy)-1H-indol-3-yl]-1-oxopropan-2-yl]carbamate;N-(1-cyanoethyl)-3-[5-(4-formylphenoxy)-1H-indol-3-yl]-N-methanidyl-2-(methylideneamino)propanamide;4-[[3-[3-[1-cyanoethyl(methanidyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1H-indol-5-yl]oxy]benzoic acid;4-fluorobenzaldehyde;trifluoro(hydroperoxy)methane;pentakis(yttrium)?

The IUPAC name of tert-butyl N-[1-[(1-amino-1-oxopropan-2-yl)-methanidylamino]-3-[5-(4-formylphenoxy)-1H-indol-3-yl]-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[(1-amino-1-oxopropan-2-yl)-methanidylamino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[1-cyanoethyl(methanidyl)amino]-3-[5-(4-formylphenoxy)-1H-indol-3-yl]-1-oxopropan-2-yl]carbamate;N-(1-cyanoethyl)-3-[5-(4-formylphenoxy)-1H-indol-3-yl]-N-methanidyl-2-(methylideneamino)propanamide;4-[[3-[3-[1-cyanoethyl(methanidyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1H-indol-5-yl]oxy]benzoic acid;4-fluorobenzaldehyde;trifluoro(hydroperoxy)methane;pentakis(yttrium) (CID 158723176) is tert-butyl N-[1-[(1-amino-1-oxopropan-2-yl)-methanidylamino]-3-[5-(4-formylphenoxy)-1H-indol-3-yl]-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[(1-amino-1-oxopropan-2-yl)-methanidylamino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[1-cyanoethyl(methanidyl)amino]-3-[5-(4-formylphenoxy)-1H-indol-3-yl]-1-oxopropan-2-yl]carbamate;N-(1-cyanoethyl)-3-[5-(4-formylphenoxy)-1H-indol-3-yl]-N-methanidyl-2-(methylideneamino)propanamide;4-[[3-[3-[1-cyanoethyl(methanidyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1H-indol-5-yl]oxy]benzoic acid;4-fluorobenzaldehyde;trifluoro(hydroperoxy)methane;pentakis(yttrium).

What is the SMILES notation for tert-butyl N-[1-[(1-amino-1-oxopropan-2-yl)-methanidylamino]-3-[5-(4-formylphenoxy)-1H-indol-3-yl]-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[(1-amino-1-oxopropan-2-yl)-methanidylamino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[1-cyanoethyl(methanidyl)amino]-3-[5-(4-formylphenoxy)-1H-indol-3-yl]-1-oxopropan-2-yl]carbamate;N-(1-cyanoethyl)-3-[5-(4-formylphenoxy)-1H-indol-3-yl]-N-methanidyl-2-(methylideneamino)propanamide;4-[[3-[3-[1-cyanoethyl(methanidyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1H-indol-5-yl]oxy]benzoic acid;4-fluorobenzaldehyde;trifluoro(hydroperoxy)methane;pentakis(yttrium)?

The canonical SMILES for tert-butyl N-[1-[(1-amino-1-oxopropan-2-yl)-methanidylamino]-3-[5-(4-formylphenoxy)-1H-indol-3-yl]-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[(1-amino-1-oxopropan-2-yl)-methanidylamino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[1-cyanoethyl(methanidyl)amino]-3-[5-(4-formylphenoxy)-1H-indol-3-yl]-1-oxopropan-2-yl]carbamate;N-(1-cyanoethyl)-3-[5-(4-formylphenoxy)-1H-indol-3-yl]-N-methanidyl-2-(methylideneamino)propanamide;4-[[3-[3-[1-cyanoethyl(methanidyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1H-indol-5-yl]oxy]benzoic acid;4-fluorobenzaldehyde;trifluoro(hydroperoxy)methane;pentakis(yttrium) is C=NC(Cc1c[nH]c2ccc(Oc3ccc(C=O)cc3)cc12)C(=O)N([CH2-])C([CH2-])C#N.O=Cc1ccc(F)cc1.OOC(F)(F)F.[CH2-]C(C#N)N([CH2-])C(=O)C(Cc1c[nH]c2ccc(Oc3ccc(C(=O)O)cc3)cc12)NC(=O)OC(C)(C)C.[CH2-]C(C#N)N([CH2-])C(=O)C(Cc1c[nH]c2ccc(Oc3ccc(C=O)cc3)cc12)NC(=O)OC(C)(C)C.[CH2-]C(C(N)=O)N([CH2-])C(=O)C(Cc1c[nH]c2ccc(O)cc12)NC(=O)OC(C)(C)C.[CH2-]C(C(N)=O)N([CH2-])C(=O)C(Cc1c[nH]c2ccc(Oc3ccc(C=O)cc3)cc12)NC(=O)OC(C)(C)C.[Y].[Y].[Y].[Y].[Y].

What is the InChIKey of tert-butyl N-[1-[(1-amino-1-oxopropan-2-yl)-methanidylamino]-3-[5-(4-formylphenoxy)-1H-indol-3-yl]-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[(1-amino-1-oxopropan-2-yl)-methanidylamino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[1-cyanoethyl(methanidyl)amino]-3-[5-(4-formylphenoxy)-1H-indol-3-yl]-1-oxopropan-2-yl]carbamate;N-(1-cyanoethyl)-3-[5-(4-formylphenoxy)-1H-indol-3-yl]-N-methanidyl-2-(methylideneamino)propanamide;4-[[3-[3-[1-cyanoethyl(methanidyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1H-indol-5-yl]oxy]benzoic acid;4-fluorobenzaldehyde;trifluoro(hydroperoxy)methane;pentakis(yttrium)?

The InChIKey is IWPHDGCBDMSSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O6.C27H28N4O6.C27H28N4O5.C23H20N4O3.C20H26N4O5.C7H5FO.CHF3O2.5Y/c1-16(24(28)33)31(5)25(34)23(30-26(35)37-27(2,3)4)12-18-14-29-22-11-10-20(13-21(18)22)36-19-8-6-17(15-32)7-9-19;1-16(14-28)31(5)24(32)23(30-26(35)37-27(2,3)4)12-18-15-29-22-11-10-20(13-21(18)22)36-19-8-6-17(7-9-19)25(33)34;1-17(14-28)31(5)25(33)24(30-26(34)36-27(2,3)4)12-19-15-29-23-11-10-21(13-22(19)23)35-20-8-6-18(16-32)7-9-20;1-15(12-24)27(3)23(29)22(25-2)10-17-13-26-21-9-8-19(11-20(17)21)30-18-6-4-16(14-28)5-7-18;1-11(17(21)26)24(5)18(27)16(23-19(28)29-20(2,3)4)8-12-10-22-15-7-6-13(25)9-14(12)15;8-7-3-1-6(5-9)2-4-7;2-1(3,4)6-5;;;;;/h6-11,13-16,23,29H,1,5,12H2,2-4H3,(H2,28,33)(H,30,35);6-11,13,15-16,23,29H,1,5,12H2,2-4H3,(H,30,35)(H,33,34);6-11,13,15-17,24,29H,1,5,12H2,2-4H3,(H,30,34);4-9,11,13-15,22,26H,1-3,10H2;6-7,9-11,16,22,25H,1,5,8H2,2-4H3,(H2,21,26)(H,23,28);1-5H;5H;;;;;/q5*-2;;;;;;;.

What are the key properties of tert-butyl N-[1-[(1-amino-1-oxopropan-2-yl)-methanidylamino]-3-[5-(4-formylphenoxy)-1H-indol-3-yl]-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[(1-amino-1-oxopropan-2-yl)-methanidylamino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[1-cyanoethyl(methanidyl)amino]-3-[5-(4-formylphenoxy)-1H-indol-3-yl]-1-oxopropan-2-yl]carbamate;N-(1-cyanoethyl)-3-[5-(4-formylphenoxy)-1H-indol-3-yl]-N-methanidyl-2-(methylideneamino)propanamide;4-[[3-[3-[1-cyanoethyl(methanidyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1H-indol-5-yl]oxy]benzoic acid;4-fluorobenzaldehyde;trifluoro(hydroperoxy)methane;pentakis(yttrium)?

tert-butyl N-[1-[(1-amino-1-oxopropan-2-yl)-methanidylamino]-3-[5-(4-formylphenoxy)-1H-indol-3-yl]-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[(1-amino-1-oxopropan-2-yl)-methanidylamino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[1-cyanoethyl(methanidyl)amino]-3-[5-(4-formylphenoxy)-1H-indol-3-yl]-1-oxopropan-2-yl]carbamate;N-(1-cyanoethyl)-3-[5-(4-formylphenoxy)-1H-indol-3-yl]-N-methanidyl-2-(methylideneamino)propanamide;4-[[3-[3-[1-cyanoethyl(methanidyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1H-indol-5-yl]oxy]benzoic acid;4-fluorobenzaldehyde;trifluoro(hydroperoxy)methane;pentakis(yttrium) has a molecular weight of 2973.19 g/mol, XLogP of 20.48, 40 rotatable bonds, 14 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[(1-amino-1-oxopropan-2-yl)-methanidylamino]-3-[5-(4-formylphenoxy)-1H-indol-3-yl]-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[(1-amino-1-oxopropan-2-yl)-methanidylamino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[1-cyanoethyl(methanidyl)amino]-3-[5-(4-formylphenoxy)-1H-indol-3-yl]-1-oxopropan-2-yl]carbamate;N-(1-cyanoethyl)-3-[5-(4-formylphenoxy)-1H-indol-3-yl]-N-methanidyl-2-(methylideneamino)propanamide;4-[[3-[3-[1-cyanoethyl(methanidyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1H-indol-5-yl]oxy]benzoic acid;4-fluorobenzaldehyde;trifluoro(hydroperoxy)methane;pentakis(yttrium) is sourced from PubChem (CID 158723176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).