5-bromo-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-3-carboxamide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-pyrimidin-5-ylindole-3-carboxamide;pyrimidin-5-ylboronic acid

C₅₄H₅₄BBrCl₂F₂N₁₂O₈ — CID 159216184

About 5-bromo-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-3-carboxamide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-pyrimidin-5-ylindole-3-carboxamide;pyrimidin-5-ylboronic acid

5-bromo-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-3-carboxamide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-pyrimidin-5-ylindole-3-carboxamide;pyrimidin-5-ylboronic acid (PubChem CID 159216184) has the molecular formula C₅₄H₅₄BBrCl₂F₂N₁₂O₈ and a molecular weight of 1198.72 g/mol. Its IUPAC name is 5-bromo-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-3-carboxamide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-pyrimidin-5-ylindole-3-carboxamide;pyrimidin-5-ylboronic acid.

Molecular Properties

• Compound Name: 5-bromo-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-3-carboxamide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-pyrimidin-5-ylindole-3-carboxamide;pyrimidin-5-ylboronic acid
• PubChem CID: 159216184
• Molecular Formula: C₅₄H₅₄BBrCl₂F₂N₁₂O₈
• Molecular Weight: 1198.72 g/mol
• Exact Mass: 1196.28
• IUPAC Name: 5-bromo-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-3-carboxamide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-pyrimidin-5-ylindole-3-carboxamide;pyrimidin-5-ylboronic acid
• SMILES: CC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1cc(C(N)=O)c2cc(-c3cncnc3)ccc21.CC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1cc(C(N)=O)c2cc(Br)ccc21.OB(O)c1cncnc1
• InChI: InChI=1S/C27H26ClFN6O3.C23H23BrClFN4O3.C4H5BN2O2/c1-16(2)35(13-24(36)33-11-18-4-3-5-22(28)26(18)29)25(37)14-34-12-21(27(30)38)20-8-17(6-7-23(20)34)19-9-31-15-32-10-19;1-13(2)30(11-20(31)28-9-14-4-3-5-18(25)22(14)26)21(32)12-29-10-17(23(27)33)16-8-15(24)6-7-19(16)29;8-5(9)4-1-6-3-7-2-4/h3-10,12,15-16H,11,13-14H2,1-2H3,(H2,30,38)(H,33,36);3-8,10,13H,9,11-12H2,1-2H3,(H2,27,33)(H,28,31);1-3,8-9H
• InChIKey: KRCFVUFGVQZZHM-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 286.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1198.72
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-3-carboxamide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-pyrimidin-5-ylindole-3-carboxamide;pyrimidin-5-ylboronic acid?

The IUPAC name of 5-bromo-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-3-carboxamide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-pyrimidin-5-ylindole-3-carboxamide;pyrimidin-5-ylboronic acid (CID 159216184) is 5-bromo-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-3-carboxamide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-pyrimidin-5-ylindole-3-carboxamide;pyrimidin-5-ylboronic acid.

What is the SMILES notation for 5-bromo-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-3-carboxamide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-pyrimidin-5-ylindole-3-carboxamide;pyrimidin-5-ylboronic acid?

The canonical SMILES for 5-bromo-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-3-carboxamide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-pyrimidin-5-ylindole-3-carboxamide;pyrimidin-5-ylboronic acid is CC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1cc(C(N)=O)c2cc(-c3cncnc3)ccc21.CC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1cc(C(N)=O)c2cc(Br)ccc21.OB(O)c1cncnc1.

What is the InChIKey of 5-bromo-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-3-carboxamide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-pyrimidin-5-ylindole-3-carboxamide;pyrimidin-5-ylboronic acid?

The InChIKey is KRCFVUFGVQZZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN6O3.C23H23BrClFN4O3.C4H5BN2O2/c1-16(2)35(13-24(36)33-11-18-4-3-5-22(28)26(18)29)25(37)14-34-12-21(27(30)38)20-8-17(6-7-23(20)34)19-9-31-15-32-10-19;1-13(2)30(11-20(31)28-9-14-4-3-5-18(25)22(14)26)21(32)12-29-10-17(23(27)33)16-8-15(24)6-7-19(16)29;8-5(9)4-1-6-3-7-2-4/h3-10,12,15-16H,11,13-14H2,1-2H3,(H2,30,38)(H,33,36);3-8,10,13H,9,11-12H2,1-2H3,(H2,27,33)(H,28,31);1-3,8-9H.

What are the key properties of 5-bromo-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-3-carboxamide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-pyrimidin-5-ylindole-3-carboxamide;pyrimidin-5-ylboronic acid?

5-bromo-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-3-carboxamide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-pyrimidin-5-ylindole-3-carboxamide;pyrimidin-5-ylboronic acid has a molecular weight of 1198.72 g/mol, XLogP of 5.55, 18 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-3-carboxamide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-pyrimidin-5-ylindole-3-carboxamide;pyrimidin-5-ylboronic acid is sourced from PubChem (CID 159216184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159216184 — identifiers, structure, computed properties (public domain)

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