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

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-pyrimidin-5-ylindole-3-carboxamide;pyrimidin-5-ylboronic acid
SMILESCC(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
InChIInChI=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
InChIKeyKRCFVUFGVQZZHM-UHFFFAOYSA-N
MW1198.72 g/mol
LogP5.55
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-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 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-pyrimidin-5-ylindole-3-carboxamide;pyrimidin-5-ylboronic acid
PubChem CID159216184
Molecular FormulaC54H54BBrCl2F2N12O8
Molecular Weight1198.72 g/mol
Exact Mass1196.28
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-pyrimidin-5-ylindole-3-carboxamide;pyrimidin-5-ylboronic acid
SMILESCC(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
InChIInChI=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
InChIKeyKRCFVUFGVQZZHM-UHFFFAOYSA-N
XLogP5.55
TPSA286.88 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001198.72
LogP ≤ 55.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'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-pyrimidin-5-ylindole-3-carboxamide;pyrimidin-5-ylboronic acid with MolForge

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Related Compounds

(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. 188
CID 118323520
US9796741, cmp No. 135
CID 118323543
US9796741, cmp No. 136
CID 118323573
US9796741, cmp No. 134
CID 118323643
US9796741, cmp No. 138
CID 118323661
US9796741, cmp No. 164
CID 118323701
US9796741, cmp No. 29
CID 118334297
(2S,4R)-1-(2-(3-acetyl-5-(2-aminopyrimidin-5-yl)-1H-indol-1-yl)acetyl)-N-(2''-chloro-2-fluorobiphenyl-3-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126642799
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indol-1-yl)acetyl)-N-(3-(3-chloropyridin-4-yl)-2-fluorophenyl)-4-fluoropyrrolidine-2-carboxamide
CID 126643193
2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide
CID 130300169
2-[3-acetyl-5-[2-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide
CID 130300217

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).