1-[(2S)-2-[5-[6-[2-[(2S)-1-acetylpyrrolidin-2-yl]-3H-indol-5-yl]-3-pyridinyl]-3H-indol-2-yl]pyrrolidin-1-yl]ethanone;2-bromo-5-methylpyridine;1-[(2S)-2-[5-(5-bromo-2-pyridinyl)-3H-indol-2-yl]pyrrolidin-1-yl]ethanone;1-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]ethanone

C78H84BBr2N11O6 — CID 158594933

About 1-[(2S)-2-[5-[6-[2-[(2S)-1-acetylpyrrolidin-2-yl]-3H-indol-5-yl]-3-pyridinyl]-3H-indol-2-yl]pyrrolidin-1-yl]ethanone;2-bromo-5-methylpyridine;1-[(2S)-2-[5-(5-bromo-2-pyridinyl)-3H-indol-2-yl]pyrrolidin-1-yl]ethanone;1-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]ethanone

1-[(2S)-2-[5-[6-[2-[(2S)-1-acetylpyrrolidin-2-yl]-3H-indol-5-yl]-3-pyridinyl]-3H-indol-2-yl]pyrrolidin-1-yl]ethanone;2-bromo-5-methylpyridine;1-[(2S)-2-[5-(5-bromo-2-pyridinyl)-3H-indol-2-yl]pyrrolidin-1-yl]ethanone;1-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 158594933) has the molecular formula C78H84BBr2N11O6 and a molecular weight of 1442.22 g/mol. Its IUPAC name is 1-[(2S)-2-[5-[6-[2-[(2S)-1-acetylpyrrolidin-2-yl]-3H-indol-5-yl]-3-pyridinyl]-3H-indol-2-yl]pyrrolidin-1-yl]ethanone;2-bromo-5-methylpyridine;1-[(2S)-2-[5-(5-bromo-2-pyridinyl)-3H-indol-2-yl]pyrrolidin-1-yl]ethanone;1-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-2-[5-[6-[2-[(2S)-1-acetylpyrrolidin-2-yl]-3H-indol-5-yl]-3-pyridinyl]-3H-indol-2-yl]pyrrolidin-1-yl]ethanone;2-bromo-5-methylpyridine;1-[(2S)-2-[5-(5-bromo-2-pyridinyl)-3H-indol-2-yl]pyrrolidin-1-yl]ethanone;1-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]ethanone
• PubChem CID: 158594933
• Molecular Formula: C78H84BBr2N11O6
• Molecular Weight: 1442.22 g/mol
• Exact Mass: 1439.51
• IUPAC Name: 1-[(2S)-2-[5-[6-[2-[(2S)-1-acetylpyrrolidin-2-yl]-3H-indol-5-yl]-3-pyridinyl]-3H-indol-2-yl]pyrrolidin-1-yl]ethanone;2-bromo-5-methylpyridine;1-[(2S)-2-[5-(5-bromo-2-pyridinyl)-3H-indol-2-yl]pyrrolidin-1-yl]ethanone;1-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc(-c4ccc5c(c4)CC([C@@H]4CCCN4C(C)=O)=N5)nc3)cc2C1.CC(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc(Br)cn3)cc2C1.CC(=O)N1CCC[C@H]1C1=Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1.Cc1ccc(Br)nc1
• InChI: InChI=1S/C33H33N5O2.C20H27BN2O3.C19H18BrN3O.C6H6BrN/c1-20(39)37-13-3-5-32(37)30-17-25-15-22(7-11-28(25)35-30)24-9-10-27(34-19-24)23-8-12-29-26(16-23)18-31(36-29)33-6-4-14-38(33)21(2)40;1-13(24)23-10-6-7-18(23)17-12-14-11-15(8-9-16(14)22-17)21-25-19(2,3)20(4,5)26-21;1-12(24)23-8-2-3-19(23)18-10-14-9-13(4-6-17(14)22-18)16-7-5-15(20)11-21-16;1-5-2-3-6(7)8-4-5/h7-12,15-16,19,32-33H,3-6,13-14,17-18H2,1-2H3;8-9,11,18H,6-7,10,12H2,1-5H3;4-7,9,11,19H,2-3,8,10H2,1H3;2-4H,1H3/t32-,33-;18-;19-;/m000./s1
• InChIKey: HUXHNSMAVKRBSQ-BRAYHEJTSA-N
• XLogP: 14.62
• TPSA: 187.81 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1442.22
LogP ≤ 5	14.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[5-[6-[2-[(2S)-1-acetylpyrrolidin-2-yl]-3H-indol-5-yl]-3-pyridinyl]-3H-indol-2-yl]pyrrolidin-1-yl]ethanone;2-bromo-5-methylpyridine;1-[(2S)-2-[5-(5-bromo-2-pyridinyl)-3H-indol-2-yl]pyrrolidin-1-yl]ethanone;1-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]ethanone?

The IUPAC name of 1-[(2S)-2-[5-[6-[2-[(2S)-1-acetylpyrrolidin-2-yl]-3H-indol-5-yl]-3-pyridinyl]-3H-indol-2-yl]pyrrolidin-1-yl]ethanone;2-bromo-5-methylpyridine;1-[(2S)-2-[5-(5-bromo-2-pyridinyl)-3H-indol-2-yl]pyrrolidin-1-yl]ethanone;1-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]ethanone (CID 158594933) is 1-[(2S)-2-[5-[6-[2-[(2S)-1-acetylpyrrolidin-2-yl]-3H-indol-5-yl]-3-pyridinyl]-3H-indol-2-yl]pyrrolidin-1-yl]ethanone;2-bromo-5-methylpyridine;1-[(2S)-2-[5-(5-bromo-2-pyridinyl)-3H-indol-2-yl]pyrrolidin-1-yl]ethanone;1-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 1-[(2S)-2-[5-[6-[2-[(2S)-1-acetylpyrrolidin-2-yl]-3H-indol-5-yl]-3-pyridinyl]-3H-indol-2-yl]pyrrolidin-1-yl]ethanone;2-bromo-5-methylpyridine;1-[(2S)-2-[5-(5-bromo-2-pyridinyl)-3H-indol-2-yl]pyrrolidin-1-yl]ethanone;1-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 1-[(2S)-2-[5-[6-[2-[(2S)-1-acetylpyrrolidin-2-yl]-3H-indol-5-yl]-3-pyridinyl]-3H-indol-2-yl]pyrrolidin-1-yl]ethanone;2-bromo-5-methylpyridine;1-[(2S)-2-[5-(5-bromo-2-pyridinyl)-3H-indol-2-yl]pyrrolidin-1-yl]ethanone;1-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc(-c4ccc5c(c4)CC([C@@H]4CCCN4C(C)=O)=N5)nc3)cc2C1.CC(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc(Br)cn3)cc2C1.CC(=O)N1CCC[C@H]1C1=Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1.Cc1ccc(Br)nc1.

What is the InChIKey of 1-[(2S)-2-[5-[6-[2-[(2S)-1-acetylpyrrolidin-2-yl]-3H-indol-5-yl]-3-pyridinyl]-3H-indol-2-yl]pyrrolidin-1-yl]ethanone;2-bromo-5-methylpyridine;1-[(2S)-2-[5-(5-bromo-2-pyridinyl)-3H-indol-2-yl]pyrrolidin-1-yl]ethanone;1-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]ethanone?

The InChIKey is HUXHNSMAVKRBSQ-BRAYHEJTSA-N. The full InChI is InChI=1S/C33H33N5O2.C20H27BN2O3.C19H18BrN3O.C6H6BrN/c1-20(39)37-13-3-5-32(37)30-17-25-15-22(7-11-28(25)35-30)24-9-10-27(34-19-24)23-8-12-29-26(16-23)18-31(36-29)33-6-4-14-38(33)21(2)40;1-13(24)23-10-6-7-18(23)17-12-14-11-15(8-9-16(14)22-17)21-25-19(2,3)20(4,5)26-21;1-12(24)23-8-2-3-19(23)18-10-14-9-13(4-6-17(14)22-18)16-7-5-15(20)11-21-16;1-5-2-3-6(7)8-4-5/h7-12,15-16,19,32-33H,3-6,13-14,17-18H2,1-2H3;8-9,11,18H,6-7,10,12H2,1-5H3;4-7,9,11,19H,2-3,8,10H2,1H3;2-4H,1H3/t32-,33-;18-;19-;/m000./s1.

What are the key properties of 1-[(2S)-2-[5-[6-[2-[(2S)-1-acetylpyrrolidin-2-yl]-3H-indol-5-yl]-3-pyridinyl]-3H-indol-2-yl]pyrrolidin-1-yl]ethanone;2-bromo-5-methylpyridine;1-[(2S)-2-[5-(5-bromo-2-pyridinyl)-3H-indol-2-yl]pyrrolidin-1-yl]ethanone;1-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]ethanone?

1-[(2S)-2-[5-[6-[2-[(2S)-1-acetylpyrrolidin-2-yl]-3H-indol-5-yl]-3-pyridinyl]-3H-indol-2-yl]pyrrolidin-1-yl]ethanone;2-bromo-5-methylpyridine;1-[(2S)-2-[5-(5-bromo-2-pyridinyl)-3H-indol-2-yl]pyrrolidin-1-yl]ethanone;1-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 1442.22 g/mol, XLogP of 14.62, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[5-[6-[2-[(2S)-1-acetylpyrrolidin-2-yl]-3H-indol-5-yl]-3-pyridinyl]-3H-indol-2-yl]pyrrolidin-1-yl]ethanone;2-bromo-5-methylpyridine;1-[(2S)-2-[5-(5-bromo-2-pyridinyl)-3H-indol-2-yl]pyrrolidin-1-yl]ethanone;1-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 158594933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).