acetyl chloride;6-bromo-1H-indole;1-(6-bromoindol-1-yl)ethanone;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]indol-1-yl]ethanone;methane;1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C81H88B3Br2Cl2N13O10 — CID 158329741

About acetyl chloride;6-bromo-1H-indole;1-(6-bromoindol-1-yl)ethanone;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]indol-1-yl]ethanone;methane;1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

acetyl chloride;6-bromo-1H-indole;1-(6-bromoindol-1-yl)ethanone;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]indol-1-yl]ethanone;methane;1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158329741) has the molecular formula C81H88B3Br2Cl2N13O10 and a molecular weight of 1666.83 g/mol. Its IUPAC name is acetyl chloride;6-bromo-1H-indole;1-(6-bromoindol-1-yl)ethanone;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]indol-1-yl]ethanone;methane;1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: acetyl chloride;6-bromo-1H-indole;1-(6-bromoindol-1-yl)ethanone;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]indol-1-yl]ethanone;methane;1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158329741
• Molecular Formula: C81H88B3Br2Cl2N13O10
• Molecular Weight: 1666.83 g/mol
• Exact Mass: 1663.48
• IUPAC Name: acetyl chloride;6-bromo-1H-indole;1-(6-bromoindol-1-yl)ethanone;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]indol-1-yl]ethanone;methane;1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: Brc1ccc2cc[nH]c2c1.C.CC(=O)Cl.CC(=O)n1ccc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc21.CC(=O)n1ccc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CC(=O)n1ccc2ccc(Br)cc21.CC1OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Clc1nccc(Nc2ccc3c(c2)C=NC3)n1
• InChI: InChI=1S/C21H16N6O.C16H20BNO3.C12H9ClN4.C11H22B2O4.C10H8BrNO.C8H6BrN.C2H3ClO.CH4/c1-13(28)27-9-7-14-2-3-15(11-19(14)27)21-22-8-6-20(25-21)24-17-4-5-18-16(10-17)12-23-26-18;1-11(19)18-9-8-12-6-7-13(10-14(12)18)17-20-15(2,3)16(4,5)21-17;13-12-15-4-3-11(17-12)16-10-2-1-8-6-14-7-9(8)5-10;1-8-9(2,3)15-12(14-8)13-16-10(4,5)11(6,7)17-13;1-7(13)12-5-4-8-2-3-9(11)6-10(8)12;9-7-2-1-6-3-4-10-8(6)5-7;1-2(3)4;/h2-12H,1H3,(H,23,26)(H,22,24,25);6-10H,1-5H3;1-5,7H,6H2,(H,15,16,17);8H,1-7H3;2-6H,1H3;1-5,10H;1H3;1H4
• InChIKey: GPVYPZKVTQLVSO-UHFFFAOYSA-N
• XLogP: 19.05
• TPSA: 270.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 7
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1666.83
LogP ≤ 5	19.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;6-bromo-1H-indole;1-(6-bromoindol-1-yl)ethanone;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]indol-1-yl]ethanone;methane;1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of acetyl chloride;6-bromo-1H-indole;1-(6-bromoindol-1-yl)ethanone;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]indol-1-yl]ethanone;methane;1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158329741) is acetyl chloride;6-bromo-1H-indole;1-(6-bromoindol-1-yl)ethanone;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]indol-1-yl]ethanone;methane;1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for acetyl chloride;6-bromo-1H-indole;1-(6-bromoindol-1-yl)ethanone;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]indol-1-yl]ethanone;methane;1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for acetyl chloride;6-bromo-1H-indole;1-(6-bromoindol-1-yl)ethanone;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]indol-1-yl]ethanone;methane;1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1ccc2cc[nH]c2c1.C.CC(=O)Cl.CC(=O)n1ccc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc21.CC(=O)n1ccc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CC(=O)n1ccc2ccc(Br)cc21.CC1OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Clc1nccc(Nc2ccc3c(c2)C=NC3)n1.

What is the InChIKey of acetyl chloride;6-bromo-1H-indole;1-(6-bromoindol-1-yl)ethanone;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]indol-1-yl]ethanone;methane;1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is GPVYPZKVTQLVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O.C16H20BNO3.C12H9ClN4.C11H22B2O4.C10H8BrNO.C8H6BrN.C2H3ClO.CH4/c1-13(28)27-9-7-14-2-3-15(11-19(14)27)21-22-8-6-20(25-21)24-17-4-5-18-16(10-17)12-23-26-18;1-11(19)18-9-8-12-6-7-13(10-14(12)18)17-20-15(2,3)16(4,5)21-17;13-12-15-4-3-11(17-12)16-10-2-1-8-6-14-7-9(8)5-10;1-8-9(2,3)15-12(14-8)13-16-10(4,5)11(6,7)17-13;1-7(13)12-5-4-8-2-3-9(11)6-10(8)12;9-7-2-1-6-3-4-10-8(6)5-7;1-2(3)4;/h2-12H,1H3,(H,23,26)(H,22,24,25);6-10H,1-5H3;1-5,7H,6H2,(H,15,16,17);8H,1-7H3;2-6H,1H3;1-5,10H;1H3;1H4.

What are the key properties of acetyl chloride;6-bromo-1H-indole;1-(6-bromoindol-1-yl)ethanone;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]indol-1-yl]ethanone;methane;1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

acetyl chloride;6-bromo-1H-indole;1-(6-bromoindol-1-yl)ethanone;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]indol-1-yl]ethanone;methane;1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1666.83 g/mol, XLogP of 19.05, 7 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl chloride;6-bromo-1H-indole;1-(6-bromoindol-1-yl)ethanone;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]indol-1-yl]ethanone;methane;1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158329741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).