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 — IUPAC name, SMILES, InChIKey & properties

Name: 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 — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 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

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 (PubChem CID 159466460) has the molecular formula C96H76BBr3F12N18O9 and a molecular weight of 2104.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	159466460
Molecular Formula	C96H76BBr3F12N18O9
Molecular Weight	2104.28 g/mol
Exact Mass	2100.35
IUPAC Name	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
SMILES	Brc1cnccn1.C.CC1(C)C(=O)N(c2ncccn2)c2cccc(-c3cnc(C(F)(F)F)c(C(=O)Nc4ccc(F)cc4)c3)c21.CC1(C)C(=O)N(c2ncccn2)c2cccc(-c3cnc(C(F)(F)F)c(C(=O)Nc4ccc(F)cc4)c3)c21.CC1(C)C(=O)N(c2ncccn2)c2cccc(Br)c21.CC1(C)C(=O)Nc2cccc(Br)c21.O=C(Nc1ccc(F)cc1)c1cc(B(O)O)cnc1C(F)(F)F
InChI	InChI=1S/2C27H19F4N5O2.C14H12BrN3O.C13H9BF4N2O3.C10H10BrNO.C4H3BrN2.CH4/c21-26(2)21-18(5-3-6-20(21)36(24(26)38)25-32-11-4-12-33-25)15-13-19(22(34-14-15)27(29,30)31)23(37)35-17-9-7-16(28)8-10-17;1-14(2)11-9(15)5-3-6-10(11)18(12(14)19)13-16-7-4-8-17-13;15-8-1-3-9(4-2-8)20-12(21)10-5-7(14(22)23)6-19-11(10)13(16,17)18;1-10(2)8-6(11)4-3-5-7(8)12-9(10)13;5-4-3-6-1-2-7-4;/h23-14H,1-2H3,(H,35,37);3-8H,1-2H3;1-6,22-23H,(H,20,21);3-5H,1-2H3,(H,12,13);1-3H;1H4
InChIKey	LVGBUBKUFAPEDK-UHFFFAOYSA-N
XLogP	20.73
TPSA	359.58 Å²
H-Bond Donors	6
H-Bond Acceptors	20
Rotatable Bonds	12
Heavy Atoms	139
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2104.28
LogP ≤ 5	20.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Brc1cnccn1.C.CC1(C)C(=O)N(c2ncccn2)c2cccc(-c3cnc(C(F)(F)F)c(C(=O)Nc4ccc(F)cc4)c3)c21.CC1(C)C(=O)N(c2ncccn2)c2cccc(-c3cnc(C(F)(F)F)c(C(=O)Nc4ccc(F)cc4)c3)c21.CC1(C)C(=O)N(c2ncccn2)c2cccc(Br)c21.CC1(C)C(=O)Nc2cccc(Br)c21.O=C(Nc1ccc(F)cc1)c1cc(B(O)O)cnc1C(F)(F)F.

What is the InChIKey of 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?

The InChIKey is LVGBUBKUFAPEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H19F4N5O2.C14H12BrN3O.C13H9BF4N2O3.C10H10BrNO.C4H3BrN2.CH4/c2*1-26(2)21-18(5-3-6-20(21)36(24(26)38)25-32-11-4-12-33-25)15-13-19(22(34-14-15)27(29,30)31)23(37)35-17-9-7-16(28)8-10-17;1-14(2)11-9(15)5-3-6-10(11)18(12(14)19)13-16-7-4-8-17-13;15-8-1-3-9(4-2-8)20-12(21)10-5-7(14(22)23)6-19-11(10)13(16,17)18;1-10(2)8-6(11)4-3-5-7(8)12-9(10)13;5-4-3-6-1-2-7-4;/h2*3-14H,1-2H3,(H,35,37);3-8H,1-2H3;1-6,22-23H,(H,20,21);3-5H,1-2H3,(H,12,13);1-3H;1H4.

What are the key properties of 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?

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159466460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).