2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;pyrimidin-5-ylboronic acid

C56H56BBrCl2F2N10O8 — CID 161340257

IUPAC2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;pyrimidin-5-ylboronic acid
SMILESCC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(-c3cncnc3)cc12.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(Br)cc12.OB(O)c1cncnc1
InChIInChI=1S/C28H27ClFN5O3.C24H24BrClFN3O3.C4H5BN2O2/c1-17(2)35(14-26(37)33-12-20-5-4-6-24(29)28(20)30)27(38)15-34-13-23(18(3)36)22-9-19(7-8-25(22)34)21-10-31-16-32-11-21;1-14(2)30(12-22(32)28-10-16-5-4-6-20(26)24(16)27)23(33)13-29-11-19(15(3)31)18-9-17(25)7-8-21(18)29;8-5(9)4-1-6-3-7-2-4/h4-11,13,16-17H,12,14-15H2,1-3H3,(H,33,37);4-9,11,14H,10,12-13H2,1-3H3,(H,28,32);1-3,8-9H
InChIKeyVMOKMMZTGCRFLL-UHFFFAOYSA-N
MW1196.74 g/mol
LogP7.76
Rot. Bonds18

About 2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;pyrimidin-5-ylboronic acid

2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;pyrimidin-5-ylboronic acid (PubChem CID 161340257) has the molecular formula C56H56BBrCl2F2N10O8 and a molecular weight of 1196.74 g/mol. Its IUPAC name is 2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;pyrimidin-5-ylboronic acid.

Molecular Properties

Compound Name2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;pyrimidin-5-ylboronic acid
PubChem CID161340257
Molecular FormulaC56H56BBrCl2F2N10O8
Molecular Weight1196.74 g/mol
Exact Mass1194.29
IUPAC Name2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;pyrimidin-5-ylboronic acid
SMILESCC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(-c3cncnc3)cc12.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(Br)cc12.OB(O)c1cncnc1
InChIInChI=1S/C28H27ClFN5O3.C24H24BrClFN3O3.C4H5BN2O2/c1-17(2)35(14-26(37)33-12-20-5-4-6-24(29)28(20)30)27(38)15-34-13-23(18(3)36)22-9-19(7-8-25(22)34)21-10-31-16-32-11-21;1-14(2)30(12-22(32)28-10-16-5-4-6-20(26)24(16)27)23(33)13-29-11-19(15(3)31)18-9-17(25)7-8-21(18)29;8-5(9)4-1-6-3-7-2-4/h4-11,13,16-17H,12,14-15H2,1-3H3,(H,33,37);4-9,11,14H,10,12-13H2,1-3H3,(H,28,32);1-3,8-9H
InChIKeyVMOKMMZTGCRFLL-UHFFFAOYSA-N
XLogP7.76
TPSA234.84 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001196.74
LogP ≤ 57.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;pyrimidin-5-ylboronic acid with MolForge

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Related Compounds

(2S,4R)-1-(2-(3-Acetyl-5-(Pyrimidin-2-Ylethynyl)-1H-Indol-1-Yl)Acetyl)-N-(3-Chloro-2-Fluorobenzyl)-4-Fluoropyrrolidine-2-Carboxamide
CID 118322921
(2S,4R)-1-(2-(3-acetyl-5-(pyrimidin-5-ylethynyl)-1H-indol-1-yl)acetyl)-N-(3-chloro-2-fluorobenzyl)-4-fluoropyrrolidine-2-carboxamide
CID 118322943
US9796741, cmp No. 187
CID 118323428
US9796741, cmp No. 26
CID 118323473
US9796741, cmp No. 27
CID 118323501
US9796741, cmp No. 188
CID 118323520
US9796741, cmp No. 80
CID 118323539
US9796741, cmp No. 135
CID 118323543
US9796741, cmp No. 136
CID 118323573
US9796741, cmp No. 102
CID 118323574
US9796741, cmp No. 15
CID 118323642
US9796741, cmp No. 134
CID 118323643

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;pyrimidin-5-ylboronic acid?
The IUPAC name of 2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;pyrimidin-5-ylboronic acid (CID 161340257) is 2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;pyrimidin-5-ylboronic acid.
What is the SMILES notation for 2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;pyrimidin-5-ylboronic acid?
The canonical SMILES for 2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;pyrimidin-5-ylboronic acid is CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(-c3cncnc3)cc12.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(Br)cc12.OB(O)c1cncnc1.
What is the InChIKey of 2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;pyrimidin-5-ylboronic acid?
The InChIKey is VMOKMMZTGCRFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN5O3.C24H24BrClFN3O3.C4H5BN2O2/c1-17(2)35(14-26(37)33-12-20-5-4-6-24(29)28(20)30)27(38)15-34-13-23(18(3)36)22-9-19(7-8-25(22)34)21-10-31-16-32-11-21;1-14(2)30(12-22(32)28-10-16-5-4-6-20(26)24(16)27)23(33)13-29-11-19(15(3)31)18-9-17(25)7-8-21(18)29;8-5(9)4-1-6-3-7-2-4/h4-11,13,16-17H,12,14-15H2,1-3H3,(H,33,37);4-9,11,14H,10,12-13H2,1-3H3,(H,28,32);1-3,8-9H.
What are the key properties of 2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;pyrimidin-5-ylboronic acid?
2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;pyrimidin-5-ylboronic acid has a molecular weight of 1196.74 g/mol, XLogP of 7.76, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;pyrimidin-5-ylboronic acid is sourced from PubChem (CID 161340257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).