4-bromo-1,3-dihydroindol-2-one;2-bromopyrimidine;4'-bromo-1'-pyrimidin-2-ylspiro[cyclobutane-1,3'-indole]-2'-one;4-bromospiro[1H-indole-3,1'-cyclobutane]-2-one;1,3-diiodopropane;bis(N-(4-fluorophenyl)-5-(2'-oxo-1'-pyrimidin-2-ylspiro[cyclobutane-1,3'-indole]-4'-yl)-2-(trifluoromethyl)benzamide);N-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide

C119H97BBr4F12I2N16O10 — CID 158391291

IUPAC4-bromo-1,3-dihydroindol-2-one;2-bromopyrimidine;4'-bromo-1'-pyrimidin-2-ylspiro[cyclobutane-1,3'-indole]-2'-one;4-bromospiro[1H-indole-3,1'-cyclobutane]-2-one;1,3-diiodopropane;bis(N-(4-fluorophenyl)-5-(2'-oxo-1'-pyrimidin-2-ylspiro[cyclobutane-1,3'-indole]-4'-yl)-2-(trifluoromethyl)benzamide);N-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide
SMILESBrc1ncccn1.CC1(C)OB(c2ccc(C(F)(F)F)c(C(=O)Nc3ccc(F)cc3)c2)OC1(C)C.ICCCI.O=C(Nc1ccc(F)cc1)c1cc(-c2cccc3c2C2(CCC2)C(=O)N3c2ncccn2)ccc1C(F)(F)F.O=C(Nc1ccc(F)cc1)c1cc(-c2cccc3c2C2(CCC2)C(=O)N3c2ncccn2)ccc1C(F)(F)F.O=C1Cc2c(Br)cccc2N1.O=C1N(c2ncccn2)c2cccc(Br)c2C12CCC2.O=C1Nc2cccc(Br)c2C12CCC2
InChIInChI=1S/2C29H20F4N4O2.C20H20BF4NO3.C15H12BrN3O.C11H10BrNO.C8H6BrNO.C4H3BrN2.C3H6I2/c2*30-18-7-9-19(10-8-18)36-25(38)21-16-17(6-11-22(21)29(31,32)33)20-4-1-5-23-24(20)28(12-2-13-28)26(39)37(23)27-34-14-3-15-35-27;1-18(2)19(3,4)29-21(28-18)12-5-10-16(20(23,24)25)15(11-12)17(27)26-14-8-6-13(22)7-9-14;16-10-4-1-5-11-12(10)15(6-2-7-15)13(20)19(11)14-17-8-3-9-18-14;12-7-3-1-4-8-9(7)11(5-2-6-11)10(14)13-8;9-6-2-1-3-7-5(6)4-8(11)10-7;5-4-6-2-1-3-7-4;4-2-1-3-5/h2*1,3-11,14-16H,2,12-13H2,(H,36,38);5-11H,1-4H3,(H,26,27);1,3-5,8-9H,2,6-7H2;1,3-4H,2,5-6H2,(H,13,14);1-3H,4H2,(H,10,11);1-3H;1-3H2
InChIKeyGWZNDDFGCPKEAG-UHFFFAOYSA-N
MW2723.40 g/mol
LogP29.29
Rot. Bonds14

About 4-bromo-1,3-dihydroindol-2-one;2-bromopyrimidine;4'-bromo-1'-pyrimidin-2-ylspiro[cyclobutane-1,3'-indole]-2'-one;4-bromospiro[1H-indole-3,1'-cyclobutane]-2-one;1,3-diiodopropane;bis(N-(4-fluorophenyl)-5-(2'-oxo-1'-pyrimidin-2-ylspiro[cyclobutane-1,3'-indole]-4'-yl)-2-(trifluoromethyl)benzamide);N-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide

4-bromo-1,3-dihydroindol-2-one;2-bromopyrimidine;4'-bromo-1'-pyrimidin-2-ylspiro[cyclobutane-1,3'-indole]-2'-one;4-bromospiro[1H-indole-3,1'-cyclobutane]-2-one;1,3-diiodopropane;bis(N-(4-fluorophenyl)-5-(2'-oxo-1'-pyrimidin-2-ylspiro[cyclobutane-1,3'-indole]-4'-yl)-2-(trifluoromethyl)benzamide);N-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide (PubChem CID 158391291) has the molecular formula C119H97BBr4F12I2N16O10 and a molecular weight of 2723.40 g/mol. Its IUPAC name is 4-bromo-1,3-dihydroindol-2-one;2-bromopyrimidine;4'-bromo-1'-pyrimidin-2-ylspiro[cyclobutane-1,3'-indole]-2'-one;4-bromospiro[1H-indole-3,1'-cyclobutane]-2-one;1,3-diiodopropane;bis(N-(4-fluorophenyl)-5-(2'-oxo-1'-pyrimidin-2-ylspiro[cyclobutane-1,3'-indole]-4'-yl)-2-(trifluoromethyl)benzamide);N-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-bromo-1,3-dihydroindol-2-one;2-bromopyrimidine;4'-bromo-1'-pyrimidin-2-ylspiro[cyclobutane-1,3'-indole]-2'-one;4-bromospiro[1H-indole-3,1'-cyclobutane]-2-one;1,3-diiodopropane;bis(N-(4-fluorophenyl)-5-(2'-oxo-1'-pyrimidin-2-ylspiro[cyclobutane-1,3'-indole]-4'-yl)-2-(trifluoromethyl)benzamide);N-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide
PubChem CID158391291
Molecular FormulaC119H97BBr4F12I2N16O10
Molecular Weight2723.40 g/mol
Exact Mass2718.23
IUPAC Name4-bromo-1,3-dihydroindol-2-one;2-bromopyrimidine;4'-bromo-1'-pyrimidin-2-ylspiro[cyclobutane-1,3'-indole]-2'-one;4-bromospiro[1H-indole-3,1'-cyclobutane]-2-one;1,3-diiodopropane;bis(N-(4-fluorophenyl)-5-(2'-oxo-1'-pyrimidin-2-ylspiro[cyclobutane-1,3'-indole]-4'-yl)-2-(trifluoromethyl)benzamide);N-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide
SMILESBrc1ncccn1.CC1(C)OB(c2ccc(C(F)(F)F)c(C(=O)Nc3ccc(F)cc3)c2)OC1(C)C.ICCCI.O=C(Nc1ccc(F)cc1)c1cc(-c2cccc3c2C2(CCC2)C(=O)N3c2ncccn2)ccc1C(F)(F)F.O=C(Nc1ccc(F)cc1)c1cc(-c2cccc3c2C2(CCC2)C(=O)N3c2ncccn2)ccc1C(F)(F)F.O=C1Cc2c(Br)cccc2N1.O=C1N(c2ncccn2)c2cccc(Br)c2C12CCC2.O=C1Nc2cccc(Br)c2C12CCC2
InChIInChI=1S/2C29H20F4N4O2.C20H20BF4NO3.C15H12BrN3O.C11H10BrNO.C8H6BrNO.C4H3BrN2.C3H6I2/c2*30-18-7-9-19(10-8-18)36-25(38)21-16-17(6-11-22(21)29(31,32)33)20-4-1-5-23-24(20)28(12-2-13-28)26(39)37(23)27-34-14-3-15-35-27;1-18(2)19(3,4)29-21(28-18)12-5-10-16(20(23,24)25)15(11-12)17(27)26-14-8-6-13(22)7-9-14;16-10-4-1-5-11-12(10)15(6-2-7-15)13(20)19(11)14-17-8-3-9-18-14;12-7-3-1-4-8-9(7)11(5-2-6-11)10(14)13-8;9-6-2-1-3-7-5(6)4-8(11)10-7;5-4-6-2-1-3-7-4;4-2-1-3-5/h2*1,3-11,14-16H,2,12-13H2,(H,36,38);5-11H,1-4H3,(H,26,27);1,3-5,8-9H,2,6-7H2;1,3-4H,2,5-6H2,(H,13,14);1-3H,4H2,(H,10,11);1-3H;1-3H2
InChIKeyGWZNDDFGCPKEAG-UHFFFAOYSA-N
XLogP29.29
TPSA328.01 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002723.40
LogP ≤ 529.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 4-bromo-1,3-dihydroindol-2-one;2-bromopyrimidine;4'-bromo-1'-pyrimidin-2-ylspiro[cyclobutane-1,3'-indole]-2'-one;4-bromospiro[1H-indole-3,1'-cyclobutane]-2-one;1,3-diiodopropane;bis(N-(4-fluorophenyl)-5-(2'-oxo-1'-pyrimidin-2-ylspiro[cyclobutane-1,3'-indole]-4'-yl)-2-(trifluoromethyl)benzamide);N-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide with MolForge

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Related Compounds

4-bromo-3,3-dimethyl-1H-indol-2-one;4-bromo-3,3-dimethyl-1-pyrimidin-2-ylindol-2-one;2-bromopyrimidine;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide;N-(4-fluorophenyl)-5-methyl-2-(trifluoromethyl)benzamide
CID 158327492
N-(3-bromo-4-methylphenyl)-5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzamide;5-(3,3-dimethyl-2-oxo-1-pyrazin-2-ylindol-4-yl)-2-methyl-N-(4-methylphenyl)pyridine-3-carboxamide;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-phenyl-2-(trifluoromethyl)benzamide;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-pyridin-2-yl-2-(trifluoromethyl)benzamide
CID 158935504
4-bromo-3,3-dimethyl-1H-indol-2-one;4-bromo-3,3-dimethyl-1-pyrimidin-2-ylindol-2-one;2-bromopyrazine;bis(5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)pyridine-3-carboxamide);[5-[(4-fluorophenyl)carbamoyl]-6-(trifluoromethyl)-3-pyridinyl]boronic acid;methane
CID 159466460
4-bromo-1,3-dihydroindol-2-one;2-bromopyrimidine;N-(4-fluorophenyl)-5-(2-oxo-1,3-dihydroindol-4-yl)-2-(trifluoromethyl)benzamide;bis(N-(4-fluorophenyl)-5-(2-oxo-1-pyrimidin-2-yl-3H-indol-4-yl)-2-(trifluoromethyl)benzamide);N-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide
CID 159579367
4-bromo-3,3-dimethyl-1H-indol-2-one;4-bromo-3,3-dimethyl-1-pyrimidin-2-ylindol-2-one;6-bromo-N-(4-fluorophenyl)-3-(trifluoromethyl)pyridine-2-carboxamide;2-bromopyrimidine;6-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-(4-fluorophenyl)-3-(trifluoromethyl)pyridine-2-carboxamide;3,3-dimethyl-1-pyrimidin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,7a-dihydroindol-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161352527

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,3-dihydroindol-2-one;2-bromopyrimidine;4'-bromo-1'-pyrimidin-2-ylspiro[cyclobutane-1,3'-indole]-2'-one;4-bromospiro[1H-indole-3,1'-cyclobutane]-2-one;1,3-diiodopropane;bis(N-(4-fluorophenyl)-5-(2'-oxo-1'-pyrimidin-2-ylspiro[cyclobutane-1,3'-indole]-4'-yl)-2-(trifluoromethyl)benzamide);N-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-bromo-1,3-dihydroindol-2-one;2-bromopyrimidine;4'-bromo-1'-pyrimidin-2-ylspiro[cyclobutane-1,3'-indole]-2'-one;4-bromospiro[1H-indole-3,1'-cyclobutane]-2-one;1,3-diiodopropane;bis(N-(4-fluorophenyl)-5-(2'-oxo-1'-pyrimidin-2-ylspiro[cyclobutane-1,3'-indole]-4'-yl)-2-(trifluoromethyl)benzamide);N-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide (CID 158391291) is 4-bromo-1,3-dihydroindol-2-one;2-bromopyrimidine;4'-bromo-1'-pyrimidin-2-ylspiro[cyclobutane-1,3'-indole]-2'-one;4-bromospiro[1H-indole-3,1'-cyclobutane]-2-one;1,3-diiodopropane;bis(N-(4-fluorophenyl)-5-(2'-oxo-1'-pyrimidin-2-ylspiro[cyclobutane-1,3'-indole]-4'-yl)-2-(trifluoromethyl)benzamide);N-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-bromo-1,3-dihydroindol-2-one;2-bromopyrimidine;4'-bromo-1'-pyrimidin-2-ylspiro[cyclobutane-1,3'-indole]-2'-one;4-bromospiro[1H-indole-3,1'-cyclobutane]-2-one;1,3-diiodopropane;bis(N-(4-fluorophenyl)-5-(2'-oxo-1'-pyrimidin-2-ylspiro[cyclobutane-1,3'-indole]-4'-yl)-2-(trifluoromethyl)benzamide);N-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-bromo-1,3-dihydroindol-2-one;2-bromopyrimidine;4'-bromo-1'-pyrimidin-2-ylspiro[cyclobutane-1,3'-indole]-2'-one;4-bromospiro[1H-indole-3,1'-cyclobutane]-2-one;1,3-diiodopropane;bis(N-(4-fluorophenyl)-5-(2'-oxo-1'-pyrimidin-2-ylspiro[cyclobutane-1,3'-indole]-4'-yl)-2-(trifluoromethyl)benzamide);N-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide is Brc1ncccn1.CC1(C)OB(c2ccc(C(F)(F)F)c(C(=O)Nc3ccc(F)cc3)c2)OC1(C)C.ICCCI.O=C(Nc1ccc(F)cc1)c1cc(-c2cccc3c2C2(CCC2)C(=O)N3c2ncccn2)ccc1C(F)(F)F.O=C(Nc1ccc(F)cc1)c1cc(-c2cccc3c2C2(CCC2)C(=O)N3c2ncccn2)ccc1C(F)(F)F.O=C1Cc2c(Br)cccc2N1.O=C1N(c2ncccn2)c2cccc(Br)c2C12CCC2.O=C1Nc2cccc(Br)c2C12CCC2.
What is the InChIKey of 4-bromo-1,3-dihydroindol-2-one;2-bromopyrimidine;4'-bromo-1'-pyrimidin-2-ylspiro[cyclobutane-1,3'-indole]-2'-one;4-bromospiro[1H-indole-3,1'-cyclobutane]-2-one;1,3-diiodopropane;bis(N-(4-fluorophenyl)-5-(2'-oxo-1'-pyrimidin-2-ylspiro[cyclobutane-1,3'-indole]-4'-yl)-2-(trifluoromethyl)benzamide);N-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide?
The InChIKey is GWZNDDFGCPKEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H20F4N4O2.C20H20BF4NO3.C15H12BrN3O.C11H10BrNO.C8H6BrNO.C4H3BrN2.C3H6I2/c2*30-18-7-9-19(10-8-18)36-25(38)21-16-17(6-11-22(21)29(31,32)33)20-4-1-5-23-24(20)28(12-2-13-28)26(39)37(23)27-34-14-3-15-35-27;1-18(2)19(3,4)29-21(28-18)12-5-10-16(20(23,24)25)15(11-12)17(27)26-14-8-6-13(22)7-9-14;16-10-4-1-5-11-12(10)15(6-2-7-15)13(20)19(11)14-17-8-3-9-18-14;12-7-3-1-4-8-9(7)11(5-2-6-11)10(14)13-8;9-6-2-1-3-7-5(6)4-8(11)10-7;5-4-6-2-1-3-7-4;4-2-1-3-5/h2*1,3-11,14-16H,2,12-13H2,(H,36,38);5-11H,1-4H3,(H,26,27);1,3-5,8-9H,2,6-7H2;1,3-4H,2,5-6H2,(H,13,14);1-3H,4H2,(H,10,11);1-3H;1-3H2.
What are the key properties of 4-bromo-1,3-dihydroindol-2-one;2-bromopyrimidine;4'-bromo-1'-pyrimidin-2-ylspiro[cyclobutane-1,3'-indole]-2'-one;4-bromospiro[1H-indole-3,1'-cyclobutane]-2-one;1,3-diiodopropane;bis(N-(4-fluorophenyl)-5-(2'-oxo-1'-pyrimidin-2-ylspiro[cyclobutane-1,3'-indole]-4'-yl)-2-(trifluoromethyl)benzamide);N-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide?
4-bromo-1,3-dihydroindol-2-one;2-bromopyrimidine;4'-bromo-1'-pyrimidin-2-ylspiro[cyclobutane-1,3'-indole]-2'-one;4-bromospiro[1H-indole-3,1'-cyclobutane]-2-one;1,3-diiodopropane;bis(N-(4-fluorophenyl)-5-(2'-oxo-1'-pyrimidin-2-ylspiro[cyclobutane-1,3'-indole]-4'-yl)-2-(trifluoromethyl)benzamide);N-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide has a molecular weight of 2723.40 g/mol, XLogP of 29.29, 14 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,3-dihydroindol-2-one;2-bromopyrimidine;4'-bromo-1'-pyrimidin-2-ylspiro[cyclobutane-1,3'-indole]-2'-one;4-bromospiro[1H-indole-3,1'-cyclobutane]-2-one;1,3-diiodopropane;bis(N-(4-fluorophenyl)-5-(2'-oxo-1'-pyrimidin-2-ylspiro[cyclobutane-1,3'-indole]-4'-yl)-2-(trifluoromethyl)benzamide);N-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 158391291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).