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-(6-fluoro-5-methyl-3-pyridinyl)indole-3-carboxamide;(6-fluoro-5-methyl-3-pyridinyl)boronic acid

C58H58BBrCl2F4N10O8 — CID 158263284

IUPAC5-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-(6-fluoro-5-methyl-3-pyridinyl)indole-3-carboxamide;(6-fluoro-5-methyl-3-pyridinyl)boronic acid
SMILESCC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1cc(C(N)=O)c2cc(Br)ccc21.Cc1cc(-c2ccc3c(c2)c(C(N)=O)cn3CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)cnc1F.Cc1cc(B(O)O)cnc1F
InChIInChI=1S/C29H28ClF2N5O3.C23H23BrClFN4O3.C6H7BFNO2/c1-16(2)37(14-25(38)34-11-19-5-4-6-23(30)27(19)31)26(39)15-36-13-22(29(33)40)21-10-18(7-8-24(21)36)20-9-17(3)28(32)35-12-20;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;1-4-2-5(7(10)11)3-9-6(4)8/h4-10,12-13,16H,11,14-15H2,1-3H3,(H2,33,40)(H,34,38);3-8,10,13H,9,11-12H2,1-2H3,(H2,27,33)(H,28,31);2-3,10-11H,1H3
InChIKeyGIDCYRQENDJZFA-UHFFFAOYSA-N
MW1260.78 g/mol
LogP7.65
Rot. Bonds18

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-(6-fluoro-5-methyl-3-pyridinyl)indole-3-carboxamide;(6-fluoro-5-methyl-3-pyridinyl)boronic 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-(6-fluoro-5-methyl-3-pyridinyl)indole-3-carboxamide;(6-fluoro-5-methyl-3-pyridinyl)boronic acid (PubChem CID 158263284) has the molecular formula C58H58BBrCl2F4N10O8 and a molecular weight of 1260.78 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-(6-fluoro-5-methyl-3-pyridinyl)indole-3-carboxamide;(6-fluoro-5-methyl-3-pyridinyl)boronic acid.

Molecular Properties

Compound Name5-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-(6-fluoro-5-methyl-3-pyridinyl)indole-3-carboxamide;(6-fluoro-5-methyl-3-pyridinyl)boronic acid
PubChem CID158263284
Molecular FormulaC58H58BBrCl2F4N10O8
Molecular Weight1260.78 g/mol
Exact Mass1258.30
IUPAC Name5-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-(6-fluoro-5-methyl-3-pyridinyl)indole-3-carboxamide;(6-fluoro-5-methyl-3-pyridinyl)boronic acid
SMILESCC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1cc(C(N)=O)c2cc(Br)ccc21.Cc1cc(-c2ccc3c(c2)c(C(N)=O)cn3CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)cnc1F.Cc1cc(B(O)O)cnc1F
InChIInChI=1S/C29H28ClF2N5O3.C23H23BrClFN4O3.C6H7BFNO2/c1-16(2)37(14-25(38)34-11-19-5-4-6-23(30)27(19)31)26(39)15-36-13-22(29(33)40)21-10-18(7-8-24(21)36)20-9-17(3)28(32)35-12-20;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;1-4-2-5(7(10)11)3-9-6(4)8/h4-10,12-13,16H,11,14-15H2,1-3H3,(H2,33,40)(H,34,38);3-8,10,13H,9,11-12H2,1-2H3,(H2,27,33)(H,28,31);2-3,10-11H,1H3
InChIKeyGIDCYRQENDJZFA-UHFFFAOYSA-N
XLogP7.65
TPSA261.10 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001260.78
LogP ≤ 57.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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-(6-fluoro-5-methyl-3-pyridinyl)indole-3-carboxamide;(6-fluoro-5-methyl-3-pyridinyl)boronic acid with MolForge

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Related Compounds

[1-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid
CID 123146220
2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide
CID 130299988
5-Bromo-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-3-carboxamide
CID 130299837
1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-(6-fluoro-5-methyl-3-pyridinyl)indole-3-carboxamide
CID 130300011
(2S,4R)-1-(2-(3-Acetyl-5-bromo-1H-indol-1-yl)acetyl)-N-(3-chloro-2-fluorobenzyl)-4-fluoropyrrolidine-2-carboxamide
CID 118322923
1-[2-(3-acetyl-5-bromoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 123320459
[1-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid
CID 123868982
2-[2-(3-acetyl-5-bromoindol-1-yl)ethyl-propan-2-ylamino]-N-[(3-chloro-2-fluorophenyl)methyl]acetamide
CID 130324726
2-[3-acetyl-1-[2-[(2S,4R)-2-[1-[(3-chloro-2-fluorophenyl)methylamino]ethenyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-1-piperidin-1-ylethanone
CID 145105692
5-Bromo-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-3-carboxamide
CID 155644306
2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;2-(3-acetylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;carbon dioxide;3,3-difluoropiperidine;methane
CID 161112849
2-[5-bromo-3-[2-(methylideneamino)acetyl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide
CID 161155487

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-(6-fluoro-5-methyl-3-pyridinyl)indole-3-carboxamide;(6-fluoro-5-methyl-3-pyridinyl)boronic 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-(6-fluoro-5-methyl-3-pyridinyl)indole-3-carboxamide;(6-fluoro-5-methyl-3-pyridinyl)boronic acid (CID 158263284) 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-(6-fluoro-5-methyl-3-pyridinyl)indole-3-carboxamide;(6-fluoro-5-methyl-3-pyridinyl)boronic 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-(6-fluoro-5-methyl-3-pyridinyl)indole-3-carboxamide;(6-fluoro-5-methyl-3-pyridinyl)boronic 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-(6-fluoro-5-methyl-3-pyridinyl)indole-3-carboxamide;(6-fluoro-5-methyl-3-pyridinyl)boronic acid is CC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1cc(C(N)=O)c2cc(Br)ccc21.Cc1cc(-c2ccc3c(c2)c(C(N)=O)cn3CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)cnc1F.Cc1cc(B(O)O)cnc1F.
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-(6-fluoro-5-methyl-3-pyridinyl)indole-3-carboxamide;(6-fluoro-5-methyl-3-pyridinyl)boronic acid?
The InChIKey is GIDCYRQENDJZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF2N5O3.C23H23BrClFN4O3.C6H7BFNO2/c1-16(2)37(14-25(38)34-11-19-5-4-6-23(30)27(19)31)26(39)15-36-13-22(29(33)40)21-10-18(7-8-24(21)36)20-9-17(3)28(32)35-12-20;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;1-4-2-5(7(10)11)3-9-6(4)8/h4-10,12-13,16H,11,14-15H2,1-3H3,(H2,33,40)(H,34,38);3-8,10,13H,9,11-12H2,1-2H3,(H2,27,33)(H,28,31);2-3,10-11H,1H3.
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-(6-fluoro-5-methyl-3-pyridinyl)indole-3-carboxamide;(6-fluoro-5-methyl-3-pyridinyl)boronic 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-(6-fluoro-5-methyl-3-pyridinyl)indole-3-carboxamide;(6-fluoro-5-methyl-3-pyridinyl)boronic acid has a molecular weight of 1260.78 g/mol, XLogP of 7.65, 18 rotatable bonds, 6 hydrogen bond donors, and 12 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-(6-fluoro-5-methyl-3-pyridinyl)indole-3-carboxamide;(6-fluoro-5-methyl-3-pyridinyl)boronic acid is sourced from PubChem (CID 158263284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).