2-(5-bromo-1H-indol-3-yl)acetic acid;tert-butyl N-[(2S)-1-aminohexan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]hexan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[2-[5-(4-fluorophenyl)-1H-indol-3-yl]acetyl]amino]hexan-2-yl]carbamate;(4-fluorophenyl)boronic acid;methanol;hydrochloride

C76H107BBr2ClF2N9O13 — CID 159162463

About 2-(5-bromo-1H-indol-3-yl)acetic acid;tert-butyl N-[(2S)-1-aminohexan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]hexan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[2-[5-(4-fluorophenyl)-1H-indol-3-yl]acetyl]amino]hexan-2-yl]carbamate;(4-fluorophenyl)boronic acid;methanol;hydrochloride

2-(5-bromo-1H-indol-3-yl)acetic acid;tert-butyl N-[(2S)-1-aminohexan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]hexan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[2-[5-(4-fluorophenyl)-1H-indol-3-yl]acetyl]amino]hexan-2-yl]carbamate;(4-fluorophenyl)boronic acid;methanol;hydrochloride (PubChem CID 159162463) has the molecular formula C76H107BBr2ClF2N9O13 and a molecular weight of 1598.81 g/mol. Its IUPAC name is 2-(5-bromo-1H-indol-3-yl)acetic acid;tert-butyl N-[(2S)-1-aminohexan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]hexan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[2-[5-(4-fluorophenyl)-1H-indol-3-yl]acetyl]amino]hexan-2-yl]carbamate;(4-fluorophenyl)boronic acid;methanol;hydrochloride.

Molecular Properties

• Compound Name: 2-(5-bromo-1H-indol-3-yl)acetic acid;tert-butyl N-[(2S)-1-aminohexan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]hexan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[2-[5-(4-fluorophenyl)-1H-indol-3-yl]acetyl]amino]hexan-2-yl]carbamate;(4-fluorophenyl)boronic acid;methanol;hydrochloride
• PubChem CID: 159162463
• Molecular Formula: C76H107BBr2ClF2N9O13
• Molecular Weight: 1598.81 g/mol
• Exact Mass: 1595.61
• IUPAC Name: 2-(5-bromo-1H-indol-3-yl)acetic acid;tert-butyl N-[(2S)-1-aminohexan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]hexan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[2-[5-(4-fluorophenyl)-1H-indol-3-yl]acetyl]amino]hexan-2-yl]carbamate;(4-fluorophenyl)boronic acid;methanol;hydrochloride
• SMILES: CCCC[C@@H](CN)NC(=O)OC(C)(C)C.CCCC[C@@H](CNC(=O)Cc1c[nH]c2ccc(-c3ccc(F)cc3)cc12)NC(=O)OC(C)(C)C.CCCC[C@@H](CNC(=O)Cc1c[nH]c2ccc(Br)cc12)NC(=O)OC(C)(C)C.CO.Cl.O=C(O)Cc1c[nH]c2ccc(Br)cc12.OB(O)c1ccc(F)cc1
• InChI: InChI=1S/C27H34FN3O3.C21H30BrN3O3.C11H24N2O2.C10H8BrNO2.C6H6BFO2.CH4O.ClH/c1-5-6-7-22(31-26(33)34-27(2,3)4)17-30-25(32)15-20-16-29-24-13-10-19(14-23(20)24)18-8-11-21(28)12-9-18;1-5-6-7-16(25-20(27)28-21(2,3)4)13-24-19(26)10-14-12-23-18-9-8-15(22)11-17(14)18;1-5-6-7-9(8-12)13-10(14)15-11(2,3)4;11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14;8-6-3-1-5(2-4-6)7(9)10;1-2;/h8-14,16,22,29H,5-7,15,17H2,1-4H3,(H,30,32)(H,31,33);8-9,11-12,16,23H,5-7,10,13H2,1-4H3,(H,24,26)(H,25,27);9H,5-8,12H2,1-4H3,(H,13,14);1-2,4-5,12H,3H2,(H,13,14);1-4,9-10H;2H,1H3;1H/t22-;16-;9-;;;;/m000..../s1
• InChIKey: UJOUILVNMGFBLO-YOXYNURVSA-N
• XLogP: 14.51
• TPSA: 344.57 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1598.81
LogP ≤ 5	14.51
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1H-indol-3-yl)acetic acid;tert-butyl N-[(2S)-1-aminohexan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]hexan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[2-[5-(4-fluorophenyl)-1H-indol-3-yl]acetyl]amino]hexan-2-yl]carbamate;(4-fluorophenyl)boronic acid;methanol;hydrochloride?

The IUPAC name of 2-(5-bromo-1H-indol-3-yl)acetic acid;tert-butyl N-[(2S)-1-aminohexan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]hexan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[2-[5-(4-fluorophenyl)-1H-indol-3-yl]acetyl]amino]hexan-2-yl]carbamate;(4-fluorophenyl)boronic acid;methanol;hydrochloride (CID 159162463) is 2-(5-bromo-1H-indol-3-yl)acetic acid;tert-butyl N-[(2S)-1-aminohexan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]hexan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[2-[5-(4-fluorophenyl)-1H-indol-3-yl]acetyl]amino]hexan-2-yl]carbamate;(4-fluorophenyl)boronic acid;methanol;hydrochloride.

What is the SMILES notation for 2-(5-bromo-1H-indol-3-yl)acetic acid;tert-butyl N-[(2S)-1-aminohexan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]hexan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[2-[5-(4-fluorophenyl)-1H-indol-3-yl]acetyl]amino]hexan-2-yl]carbamate;(4-fluorophenyl)boronic acid;methanol;hydrochloride?

The canonical SMILES for 2-(5-bromo-1H-indol-3-yl)acetic acid;tert-butyl N-[(2S)-1-aminohexan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]hexan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[2-[5-(4-fluorophenyl)-1H-indol-3-yl]acetyl]amino]hexan-2-yl]carbamate;(4-fluorophenyl)boronic acid;methanol;hydrochloride is CCCC[C@@H](CN)NC(=O)OC(C)(C)C.CCCC[C@@H](CNC(=O)Cc1c[nH]c2ccc(-c3ccc(F)cc3)cc12)NC(=O)OC(C)(C)C.CCCC[C@@H](CNC(=O)Cc1c[nH]c2ccc(Br)cc12)NC(=O)OC(C)(C)C.CO.Cl.O=C(O)Cc1c[nH]c2ccc(Br)cc12.OB(O)c1ccc(F)cc1.

What is the InChIKey of 2-(5-bromo-1H-indol-3-yl)acetic acid;tert-butyl N-[(2S)-1-aminohexan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]hexan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[2-[5-(4-fluorophenyl)-1H-indol-3-yl]acetyl]amino]hexan-2-yl]carbamate;(4-fluorophenyl)boronic acid;methanol;hydrochloride?

The InChIKey is UJOUILVNMGFBLO-YOXYNURVSA-N. The full InChI is InChI=1S/C27H34FN3O3.C21H30BrN3O3.C11H24N2O2.C10H8BrNO2.C6H6BFO2.CH4O.ClH/c1-5-6-7-22(31-26(33)34-27(2,3)4)17-30-25(32)15-20-16-29-24-13-10-19(14-23(20)24)18-8-11-21(28)12-9-18;1-5-6-7-16(25-20(27)28-21(2,3)4)13-24-19(26)10-14-12-23-18-9-8-15(22)11-17(14)18;1-5-6-7-9(8-12)13-10(14)15-11(2,3)4;11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14;8-6-3-1-5(2-4-6)7(9)10;1-2;/h8-14,16,22,29H,5-7,15,17H2,1-4H3,(H,30,32)(H,31,33);8-9,11-12,16,23H,5-7,10,13H2,1-4H3,(H,24,26)(H,25,27);9H,5-8,12H2,1-4H3,(H,13,14);1-2,4-5,12H,3H2,(H,13,14);1-4,9-10H;2H,1H3;1H/t22-;16-;9-;;;;/m000..../s1.

What are the key properties of 2-(5-bromo-1H-indol-3-yl)acetic acid;tert-butyl N-[(2S)-1-aminohexan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]hexan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[2-[5-(4-fluorophenyl)-1H-indol-3-yl]acetyl]amino]hexan-2-yl]carbamate;(4-fluorophenyl)boronic acid;methanol;hydrochloride?

2-(5-bromo-1H-indol-3-yl)acetic acid;tert-butyl N-[(2S)-1-aminohexan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]hexan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[2-[5-(4-fluorophenyl)-1H-indol-3-yl]acetyl]amino]hexan-2-yl]carbamate;(4-fluorophenyl)boronic acid;methanol;hydrochloride has a molecular weight of 1598.81 g/mol, XLogP of 14.51, 25 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-1H-indol-3-yl)acetic acid;tert-butyl N-[(2S)-1-aminohexan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]hexan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[2-[5-(4-fluorophenyl)-1H-indol-3-yl]acetyl]amino]hexan-2-yl]carbamate;(4-fluorophenyl)boronic acid;methanol;hydrochloride is sourced from PubChem (CID 159162463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).