3-bromo-2-[(1S)-1-methoxyethyl]pyridine;3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1H-indol-3-yl]-2,2-dimethylpropanoic acid;(4-bromophenyl)methanamine;3,3-dimethyloxane-2,6-dione;ethyl 3-[5-bromo-1-ethyl-2-(2-propan-2-yl-3-pyridinyl)indol-3-yl]-2,2-dimethylpropanoate;ethyl 3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1H-indol-3-yl]-2,2-dimethylpropanoate;5-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-2,2-dimethyl-5-oxopentanoic acid;hydrochloride

C106H131Br5ClN9O16 — CID 165004465

About 3-bromo-2-[(1S)-1-methoxyethyl]pyridine;3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1H-indol-3-yl]-2,2-dimethylpropanoic acid;(4-bromophenyl)methanamine;3,3-dimethyloxane-2,6-dione;ethyl 3-[5-bromo-1-ethyl-2-(2-propan-2-yl-3-pyridinyl)indol-3-yl]-2,2-dimethylpropanoate;ethyl 3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1H-indol-3-yl]-2,2-dimethylpropanoate;5-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-2,2-dimethyl-5-oxopentanoic acid;hydrochloride

3-bromo-2-[(1S)-1-methoxyethyl]pyridine;3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1H-indol-3-yl]-2,2-dimethylpropanoic acid;(4-bromophenyl)methanamine;3,3-dimethyloxane-2,6-dione;ethyl 3-[5-bromo-1-ethyl-2-(2-propan-2-yl-3-pyridinyl)indol-3-yl]-2,2-dimethylpropanoate;ethyl 3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1H-indol-3-yl]-2,2-dimethylpropanoate;5-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-2,2-dimethyl-5-oxopentanoic acid;hydrochloride (PubChem CID 165004465) has the molecular formula C106H131Br5ClN9O16 and a molecular weight of 2222.23 g/mol. Its IUPAC name is 3-bromo-2-[(1S)-1-methoxyethyl]pyridine;3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1H-indol-3-yl]-2,2-dimethylpropanoic acid;(4-bromophenyl)methanamine;3,3-dimethyloxane-2,6-dione;ethyl 3-[5-bromo-1-ethyl-2-(2-propan-2-yl-3-pyridinyl)indol-3-yl]-2,2-dimethylpropanoate;ethyl 3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1H-indol-3-yl]-2,2-dimethylpropanoate;5-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-2,2-dimethyl-5-oxopentanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-bromo-2-[(1S)-1-methoxyethyl]pyridine;3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1H-indol-3-yl]-2,2-dimethylpropanoic acid;(4-bromophenyl)methanamine;3,3-dimethyloxane-2,6-dione;ethyl 3-[5-bromo-1-ethyl-2-(2-propan-2-yl-3-pyridinyl)indol-3-yl]-2,2-dimethylpropanoate;ethyl 3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1H-indol-3-yl]-2,2-dimethylpropanoate;5-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-2,2-dimethyl-5-oxopentanoic acid;hydrochloride
• PubChem CID: 165004465
• Molecular Formula: C106H131Br5ClN9O16
• Molecular Weight: 2222.23 g/mol
• Exact Mass: 2215.53
• IUPAC Name: 3-bromo-2-[(1S)-1-methoxyethyl]pyridine;3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1H-indol-3-yl]-2,2-dimethylpropanoic acid;(4-bromophenyl)methanamine;3,3-dimethyloxane-2,6-dione;ethyl 3-[5-bromo-1-ethyl-2-(2-propan-2-yl-3-pyridinyl)indol-3-yl]-2,2-dimethylpropanoate;ethyl 3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1H-indol-3-yl]-2,2-dimethylpropanoate;5-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-2,2-dimethyl-5-oxopentanoic acid;hydrochloride
• SMILES: CC1(C)CCC(=O)OC1=O.CCOC(=O)C(C)(C)Cc1c(-c2cccnc2C(C)C)n(CC)c2ccc(Br)cc12.CCOC(=O)C(C)(C)Cc1c(-c2cccnc2[C@H](C)OC)[nH]c2ccc(Br)cc12.CO[C@@H](C)c1ncccc1-c1[nH]c2ccc(Br)cc2c1CC(C)(C)C(=O)O.CO[C@@H](C)c1ncccc1Br.CO[C@@H](C)c1ncccc1C(=O)CCC(C)(C)C(=O)O.Cl.NCc1ccc(Br)cc1
• InChI: InChI=1S/C25H31BrN2O2.C23H27BrN2O3.C21H23BrN2O3.C15H21NO4.C8H10BrNO.C7H8BrN.C7H10O3.ClH/c1-7-28-21-12-11-17(26)14-19(21)20(15-25(5,6)24(29)30-8-2)23(28)18-10-9-13-27-22(18)16(3)4;1-6-29-22(27)23(3,4)13-18-17-12-15(24)9-10-19(17)26-21(18)16-8-7-11-25-20(16)14(2)28-5;1-12(27-4)18-14(6-5-9-23-18)19-16(11-21(2,3)20(25)26)15-10-13(22)7-8-17(15)24-19;1-10(20-4)13-11(6-5-9-16-13)12(17)7-8-15(2,3)14(18)19;1-6(11-2)8-7(9)4-3-5-10-8;8-7-3-1-6(5-9)2-4-7;1-7(2)4-3-5(8)10-6(7)9;/h9-14,16H,7-8,15H2,1-6H3;7-12,14,26H,6,13H2,1-5H3;5-10,12,24H,11H2,1-4H3,(H,25,26);5-6,9-10H,7-8H2,1-4H3,(H,18,19);3-6H,1-2H3;1-4H,5,9H2;3-4H2,1-2H3;1H/t;14-;12-;10-;6-;;;/m.0000.../s1
• InChIKey: ORIZQXUSDABMAZ-LUJRSEOJSA-N
• XLogP: 26.55
• TPSA: 351.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 30
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2222.23
LogP ≤ 5	26.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(1S)-1-methoxyethyl]pyridine;3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1H-indol-3-yl]-2,2-dimethylpropanoic acid;(4-bromophenyl)methanamine;3,3-dimethyloxane-2,6-dione;ethyl 3-[5-bromo-1-ethyl-2-(2-propan-2-yl-3-pyridinyl)indol-3-yl]-2,2-dimethylpropanoate;ethyl 3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1H-indol-3-yl]-2,2-dimethylpropanoate;5-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-2,2-dimethyl-5-oxopentanoic acid;hydrochloride?

The IUPAC name of 3-bromo-2-[(1S)-1-methoxyethyl]pyridine;3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1H-indol-3-yl]-2,2-dimethylpropanoic acid;(4-bromophenyl)methanamine;3,3-dimethyloxane-2,6-dione;ethyl 3-[5-bromo-1-ethyl-2-(2-propan-2-yl-3-pyridinyl)indol-3-yl]-2,2-dimethylpropanoate;ethyl 3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1H-indol-3-yl]-2,2-dimethylpropanoate;5-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-2,2-dimethyl-5-oxopentanoic acid;hydrochloride (CID 165004465) is 3-bromo-2-[(1S)-1-methoxyethyl]pyridine;3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1H-indol-3-yl]-2,2-dimethylpropanoic acid;(4-bromophenyl)methanamine;3,3-dimethyloxane-2,6-dione;ethyl 3-[5-bromo-1-ethyl-2-(2-propan-2-yl-3-pyridinyl)indol-3-yl]-2,2-dimethylpropanoate;ethyl 3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1H-indol-3-yl]-2,2-dimethylpropanoate;5-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-2,2-dimethyl-5-oxopentanoic acid;hydrochloride.

What is the SMILES notation for 3-bromo-2-[(1S)-1-methoxyethyl]pyridine;3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1H-indol-3-yl]-2,2-dimethylpropanoic acid;(4-bromophenyl)methanamine;3,3-dimethyloxane-2,6-dione;ethyl 3-[5-bromo-1-ethyl-2-(2-propan-2-yl-3-pyridinyl)indol-3-yl]-2,2-dimethylpropanoate;ethyl 3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1H-indol-3-yl]-2,2-dimethylpropanoate;5-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-2,2-dimethyl-5-oxopentanoic acid;hydrochloride?

The canonical SMILES for 3-bromo-2-[(1S)-1-methoxyethyl]pyridine;3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1H-indol-3-yl]-2,2-dimethylpropanoic acid;(4-bromophenyl)methanamine;3,3-dimethyloxane-2,6-dione;ethyl 3-[5-bromo-1-ethyl-2-(2-propan-2-yl-3-pyridinyl)indol-3-yl]-2,2-dimethylpropanoate;ethyl 3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1H-indol-3-yl]-2,2-dimethylpropanoate;5-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-2,2-dimethyl-5-oxopentanoic acid;hydrochloride is CC1(C)CCC(=O)OC1=O.CCOC(=O)C(C)(C)Cc1c(-c2cccnc2C(C)C)n(CC)c2ccc(Br)cc12.CCOC(=O)C(C)(C)Cc1c(-c2cccnc2[C@H](C)OC)[nH]c2ccc(Br)cc12.CO[C@@H](C)c1ncccc1-c1[nH]c2ccc(Br)cc2c1CC(C)(C)C(=O)O.CO[C@@H](C)c1ncccc1Br.CO[C@@H](C)c1ncccc1C(=O)CCC(C)(C)C(=O)O.Cl.NCc1ccc(Br)cc1.

What is the InChIKey of 3-bromo-2-[(1S)-1-methoxyethyl]pyridine;3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1H-indol-3-yl]-2,2-dimethylpropanoic acid;(4-bromophenyl)methanamine;3,3-dimethyloxane-2,6-dione;ethyl 3-[5-bromo-1-ethyl-2-(2-propan-2-yl-3-pyridinyl)indol-3-yl]-2,2-dimethylpropanoate;ethyl 3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1H-indol-3-yl]-2,2-dimethylpropanoate;5-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-2,2-dimethyl-5-oxopentanoic acid;hydrochloride?

The InChIKey is ORIZQXUSDABMAZ-LUJRSEOJSA-N. The full InChI is InChI=1S/C25H31BrN2O2.C23H27BrN2O3.C21H23BrN2O3.C15H21NO4.C8H10BrNO.C7H8BrN.C7H10O3.ClH/c1-7-28-21-12-11-17(26)14-19(21)20(15-25(5,6)24(29)30-8-2)23(28)18-10-9-13-27-22(18)16(3)4;1-6-29-22(27)23(3,4)13-18-17-12-15(24)9-10-19(17)26-21(18)16-8-7-11-25-20(16)14(2)28-5;1-12(27-4)18-14(6-5-9-23-18)19-16(11-21(2,3)20(25)26)15-10-13(22)7-8-17(15)24-19;1-10(20-4)13-11(6-5-9-16-13)12(17)7-8-15(2,3)14(18)19;1-6(11-2)8-7(9)4-3-5-10-8;8-7-3-1-6(5-9)2-4-7;1-7(2)4-3-5(8)10-6(7)9;/h9-14,16H,7-8,15H2,1-6H3;7-12,14,26H,6,13H2,1-5H3;5-10,12,24H,11H2,1-4H3,(H,25,26);5-6,9-10H,7-8H2,1-4H3,(H,18,19);3-6H,1-2H3;1-4H,5,9H2;3-4H2,1-2H3;1H/t;14-;12-;10-;6-;;;/m.0000.../s1.

What are the key properties of 3-bromo-2-[(1S)-1-methoxyethyl]pyridine;3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1H-indol-3-yl]-2,2-dimethylpropanoic acid;(4-bromophenyl)methanamine;3,3-dimethyloxane-2,6-dione;ethyl 3-[5-bromo-1-ethyl-2-(2-propan-2-yl-3-pyridinyl)indol-3-yl]-2,2-dimethylpropanoate;ethyl 3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1H-indol-3-yl]-2,2-dimethylpropanoate;5-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-2,2-dimethyl-5-oxopentanoic acid;hydrochloride?

3-bromo-2-[(1S)-1-methoxyethyl]pyridine;3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1H-indol-3-yl]-2,2-dimethylpropanoic acid;(4-bromophenyl)methanamine;3,3-dimethyloxane-2,6-dione;ethyl 3-[5-bromo-1-ethyl-2-(2-propan-2-yl-3-pyridinyl)indol-3-yl]-2,2-dimethylpropanoate;ethyl 3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1H-indol-3-yl]-2,2-dimethylpropanoate;5-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-2,2-dimethyl-5-oxopentanoic acid;hydrochloride has a molecular weight of 2222.23 g/mol, XLogP of 26.55, 30 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-2-[(1S)-1-methoxyethyl]pyridine;3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1H-indol-3-yl]-2,2-dimethylpropanoic acid;(4-bromophenyl)methanamine;3,3-dimethyloxane-2,6-dione;ethyl 3-[5-bromo-1-ethyl-2-(2-propan-2-yl-3-pyridinyl)indol-3-yl]-2,2-dimethylpropanoate;ethyl 3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1H-indol-3-yl]-2,2-dimethylpropanoate;5-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-2,2-dimethyl-5-oxopentanoic acid;hydrochloride is sourced from PubChem (CID 165004465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).