2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-[3-acetyl-5-(2-fluoro-4-pyridinyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C64H66BBrCl2F4N8O8 — CID 158382367

IUPAC2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-[3-acetyl-5-(2-fluoro-4-pyridinyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(-c3ccnc(F)c3)cc12.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(Br)cc12.CC1(C)OB(c2ccnc(F)c2)OC1(C)C
InChIInChI=1S/C29H27ClF2N4O3.C24H24BrClFN3O3.C11H15BFNO2/c1-17(2)36(15-27(38)34-13-21-5-4-6-24(30)29(21)32)28(39)16-35-14-23(18(3)37)22-11-19(7-8-25(22)35)20-9-10-33-26(31)12-20;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;1-10(2)11(3,4)16-12(15-10)8-5-6-14-9(13)7-8/h4-12,14,17H,13,15-16H2,1-3H3,(H,34,38);4-9,11,14H,10,12-13H2,1-3H3,(H,28,32);5-7H,1-4H3
InChIKeyGVYKLRMPZZZWSF-UHFFFAOYSA-N
MW1312.89 g/mol
LogP11.86
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-(2-fluoro-4-pyridinyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-[3-acetyl-5-(2-fluoro-4-pyridinyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 158382367) has the molecular formula C64H66BBrCl2F4N8O8 and a molecular weight of 1312.89 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-(2-fluoro-4-pyridinyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

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-(2-fluoro-4-pyridinyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID158382367
Molecular FormulaC64H66BBrCl2F4N8O8
Molecular Weight1312.89 g/mol
Exact Mass1310.36
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-(2-fluoro-4-pyridinyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(-c3ccnc(F)c3)cc12.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(Br)cc12.CC1(C)OB(c2ccnc(F)c2)OC1(C)C
InChIInChI=1S/C29H27ClF2N4O3.C24H24BrClFN3O3.C11H15BFNO2/c1-17(2)36(15-27(38)34-13-21-5-4-6-24(30)29(21)32)28(39)16-35-14-23(18(3)37)22-11-19(7-8-25(22)35)20-9-10-33-26(31)12-20;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;1-10(2)11(3,4)16-12(15-10)8-5-6-14-9(13)7-8/h4-12,14,17H,13,15-16H2,1-3H3,(H,34,38);4-9,11,14H,10,12-13H2,1-3H3,(H,28,32);5-7H,1-4H3
InChIKeyGVYKLRMPZZZWSF-UHFFFAOYSA-N
XLogP11.86
TPSA187.06 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001312.89
LogP ≤ 511.86
H-Bond Donors ≤ 52
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 2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-[3-acetyl-5-(2-fluoro-4-pyridinyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine with MolForge

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Related Compounds

2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide
CID 130299988
(2S,4R)-1-(2-(3-Acetyl-5-bromo-1H-indol-1-yl)acetyl)-N-(3-chloro-2-fluorobenzyl)-4-fluoropyrrolidine-2-carboxamide
CID 118322923
(2S)-1-[2-[3-acetyl-5-(3-fluoro-3-methylpiperidine-1-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide
CID 118332030
1-[2-(3-acetyl-5-bromoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 123320459
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
2-(3-acetyl-6-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-(pyridin-2-ylmethyl)indole-5-carboxamide;3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-(pyridin-4-ylmethyl)indole-5-carboxamide;3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)indole-5-carboxamide;2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-[3-acetyl-5-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide
CID 157134352
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
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
CID 162105511
2-(5-bromo-3-prop-2-enoylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide
CID 164056344
(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide;1-[5-methyl-1-[2-[(3-prop-1-en-2-yl-1-prop-2-enylindol-5-yl)methyl]prop-2-enyl]indol-3-yl]ethanone
CID 145105671

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-(2-fluoro-4-pyridinyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
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-(2-fluoro-4-pyridinyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 158382367) 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-(2-fluoro-4-pyridinyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
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-(2-fluoro-4-pyridinyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
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-(2-fluoro-4-pyridinyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(-c3ccnc(F)c3)cc12.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(Br)cc12.CC1(C)OB(c2ccnc(F)c2)OC1(C)C.
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-(2-fluoro-4-pyridinyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is GVYKLRMPZZZWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF2N4O3.C24H24BrClFN3O3.C11H15BFNO2/c1-17(2)36(15-27(38)34-13-21-5-4-6-24(30)29(21)32)28(39)16-35-14-23(18(3)37)22-11-19(7-8-25(22)35)20-9-10-33-26(31)12-20;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;1-10(2)11(3,4)16-12(15-10)8-5-6-14-9(13)7-8/h4-12,14,17H,13,15-16H2,1-3H3,(H,34,38);4-9,11,14H,10,12-13H2,1-3H3,(H,28,32);5-7H,1-4H3.
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-(2-fluoro-4-pyridinyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-[3-acetyl-5-(2-fluoro-4-pyridinyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 1312.89 g/mol, XLogP of 11.86, 18 rotatable bonds, 2 hydrogen bond donors, and 12 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-(2-fluoro-4-pyridinyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 158382367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).