6-bromo-1H-indole;1-(6-bromoindol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone;tert-butyl N-(2-chloropyrimidin-4-yl)-N-(1H-isoindol-5-yl)carbamate;tert-butyl N-(1H-isoindol-5-yl)-N-[2-[1-[2-(4-methylpiperazin-1-yl)acetyl]indol-6-yl]pyrimidin-4-yl]carbamate;1-[6-[4-(1H-isoindol-5-ylamino)pyrimidin-2-yl]indol-1-yl]-2-(4-methylpiperazin-1-yl)ethanone;2-(4-methylpiperazin-1-yl)acetic acid;2-(4-methylpiperazin-1-yl)-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

C138H169B3Br2ClN27O16 — CID 160659358

About 6-bromo-1H-indole;1-(6-bromoindol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone;tert-butyl N-(2-chloropyrimidin-4-yl)-N-(1H-isoindol-5-yl)carbamate;tert-butyl N-(1H-isoindol-5-yl)-N-[2-[1-[2-(4-methylpiperazin-1-yl)acetyl]indol-6-yl]pyrimidin-4-yl]carbamate;1-[6-[4-(1H-isoindol-5-ylamino)pyrimidin-2-yl]indol-1-yl]-2-(4-methylpiperazin-1-yl)ethanone;2-(4-methylpiperazin-1-yl)acetic acid;2-(4-methylpiperazin-1-yl)-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

6-bromo-1H-indole;1-(6-bromoindol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone;tert-butyl N-(2-chloropyrimidin-4-yl)-N-(1H-isoindol-5-yl)carbamate;tert-butyl N-(1H-isoindol-5-yl)-N-[2-[1-[2-(4-methylpiperazin-1-yl)acetyl]indol-6-yl]pyrimidin-4-yl]carbamate;1-[6-[4-(1H-isoindol-5-ylamino)pyrimidin-2-yl]indol-1-yl]-2-(4-methylpiperazin-1-yl)ethanone;2-(4-methylpiperazin-1-yl)acetic acid;2-(4-methylpiperazin-1-yl)-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 160659358) has the molecular formula C138H169B3Br2ClN27O16 and a molecular weight of 2689.74 g/mol. Its IUPAC name is 6-bromo-1H-indole;1-(6-bromoindol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone;tert-butyl N-(2-chloropyrimidin-4-yl)-N-(1H-isoindol-5-yl)carbamate;tert-butyl N-(1H-isoindol-5-yl)-N-[2-[1-[2-(4-methylpiperazin-1-yl)acetyl]indol-6-yl]pyrimidin-4-yl]carbamate;1-[6-[4-(1H-isoindol-5-ylamino)pyrimidin-2-yl]indol-1-yl]-2-(4-methylpiperazin-1-yl)ethanone;2-(4-methylpiperazin-1-yl)acetic acid;2-(4-methylpiperazin-1-yl)-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: 6-bromo-1H-indole;1-(6-bromoindol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone;tert-butyl N-(2-chloropyrimidin-4-yl)-N-(1H-isoindol-5-yl)carbamate;tert-butyl N-(1H-isoindol-5-yl)-N-[2-[1-[2-(4-methylpiperazin-1-yl)acetyl]indol-6-yl]pyrimidin-4-yl]carbamate;1-[6-[4-(1H-isoindol-5-ylamino)pyrimidin-2-yl]indol-1-yl]-2-(4-methylpiperazin-1-yl)ethanone;2-(4-methylpiperazin-1-yl)acetic acid;2-(4-methylpiperazin-1-yl)-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: 160659358
• Molecular Formula: C138H169B3Br2ClN27O16
• Molecular Weight: 2689.74 g/mol
• Exact Mass: 2686.16
• IUPAC Name: 6-bromo-1H-indole;1-(6-bromoindol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone;tert-butyl N-(2-chloropyrimidin-4-yl)-N-(1H-isoindol-5-yl)carbamate;tert-butyl N-(1H-isoindol-5-yl)-N-[2-[1-[2-(4-methylpiperazin-1-yl)acetyl]indol-6-yl]pyrimidin-4-yl]carbamate;1-[6-[4-(1H-isoindol-5-ylamino)pyrimidin-2-yl]indol-1-yl]-2-(4-methylpiperazin-1-yl)ethanone;2-(4-methylpiperazin-1-yl)acetic acid;2-(4-methylpiperazin-1-yl)-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.CC(C)(C)OC(=O)N(c1ccc2c(c1)C=NC2)c1ccnc(Cl)n1.CC1OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CN1CCN(CC(=O)O)CC1.CN1CCN(CC(=O)n2ccc3ccc(-c4nccc(N(C(=O)OC(C)(C)C)c5ccc6c(c5)C=NC6)n4)cc32)CC1.CN1CCN(CC(=O)n2ccc3ccc(-c4nccc(Nc5ccc6c(c5)C=NC6)n4)cc32)CC1.CN1CCN(CC(=O)n2ccc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)CC1.CN1CCN(CC(=O)n2ccc3ccc(Br)cc32)CC1
• InChI: InChI=1S/C32H35N7O3.C27H27N7O.C21H30BN3O3.C17H17ClN4O2.C15H18BrN3O.C11H22B2O4.C8H6BrN.C7H14N2O2/c1-32(2,3)42-31(41)39(26-8-7-24-19-33-20-25(24)17-26)28-9-11-34-30(35-28)23-6-5-22-10-12-38(27(22)18-23)29(40)21-37-15-13-36(4)14-16-37;1-32-10-12-33(13-11-32)18-26(35)34-9-7-19-2-3-20(15-24(19)34)27-29-8-6-25(31-27)30-23-5-4-21-16-28-17-22(21)14-23;1-20(2)21(3,4)28-22(27-20)17-7-6-16-8-9-25(18(16)14-17)19(26)15-24-12-10-23(5)11-13-24;1-17(2,3)24-16(23)22(14-6-7-20-15(18)21-14)13-5-4-11-9-19-10-12(11)8-13;1-17-6-8-18(9-7-17)11-15(20)19-5-4-12-2-3-13(16)10-14(12)19;1-8-9(2,3)15-12(14-8)13-16-10(4,5)11(6,7)17-13;9-7-2-1-6-3-4-10-8(6)5-7;1-8-2-4-9(5-3-8)6-7(10)11/h5-12,17-18,20H,13-16,19,21H2,1-4H3;2-9,14-15,17H,10-13,16,18H2,1H3,(H,29,30,31);6-9,14H,10-13,15H2,1-5H3;4-8,10H,9H2,1-3H3;2-5,10H,6-9,11H2,1H3;8H,1-7H3;1-5,10H;2-6H2,1H3,(H,10,11)
• InChIKey: RLLWELPVELVJJE-UHFFFAOYSA-N
• XLogP: 21.02
• TPSA: 414.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 39
• Rotatable Bonds: 20
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2689.74
LogP ≤ 5	21.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1H-indole;1-(6-bromoindol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone;tert-butyl N-(2-chloropyrimidin-4-yl)-N-(1H-isoindol-5-yl)carbamate;tert-butyl N-(1H-isoindol-5-yl)-N-[2-[1-[2-(4-methylpiperazin-1-yl)acetyl]indol-6-yl]pyrimidin-4-yl]carbamate;1-[6-[4-(1H-isoindol-5-ylamino)pyrimidin-2-yl]indol-1-yl]-2-(4-methylpiperazin-1-yl)ethanone;2-(4-methylpiperazin-1-yl)acetic acid;2-(4-methylpiperazin-1-yl)-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 6-bromo-1H-indole;1-(6-bromoindol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone;tert-butyl N-(2-chloropyrimidin-4-yl)-N-(1H-isoindol-5-yl)carbamate;tert-butyl N-(1H-isoindol-5-yl)-N-[2-[1-[2-(4-methylpiperazin-1-yl)acetyl]indol-6-yl]pyrimidin-4-yl]carbamate;1-[6-[4-(1H-isoindol-5-ylamino)pyrimidin-2-yl]indol-1-yl]-2-(4-methylpiperazin-1-yl)ethanone;2-(4-methylpiperazin-1-yl)acetic acid;2-(4-methylpiperazin-1-yl)-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 160659358) is 6-bromo-1H-indole;1-(6-bromoindol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone;tert-butyl N-(2-chloropyrimidin-4-yl)-N-(1H-isoindol-5-yl)carbamate;tert-butyl N-(1H-isoindol-5-yl)-N-[2-[1-[2-(4-methylpiperazin-1-yl)acetyl]indol-6-yl]pyrimidin-4-yl]carbamate;1-[6-[4-(1H-isoindol-5-ylamino)pyrimidin-2-yl]indol-1-yl]-2-(4-methylpiperazin-1-yl)ethanone;2-(4-methylpiperazin-1-yl)acetic acid;2-(4-methylpiperazin-1-yl)-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 6-bromo-1H-indole;1-(6-bromoindol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone;tert-butyl N-(2-chloropyrimidin-4-yl)-N-(1H-isoindol-5-yl)carbamate;tert-butyl N-(1H-isoindol-5-yl)-N-[2-[1-[2-(4-methylpiperazin-1-yl)acetyl]indol-6-yl]pyrimidin-4-yl]carbamate;1-[6-[4-(1H-isoindol-5-ylamino)pyrimidin-2-yl]indol-1-yl]-2-(4-methylpiperazin-1-yl)ethanone;2-(4-methylpiperazin-1-yl)acetic acid;2-(4-methylpiperazin-1-yl)-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 6-bromo-1H-indole;1-(6-bromoindol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone;tert-butyl N-(2-chloropyrimidin-4-yl)-N-(1H-isoindol-5-yl)carbamate;tert-butyl N-(1H-isoindol-5-yl)-N-[2-[1-[2-(4-methylpiperazin-1-yl)acetyl]indol-6-yl]pyrimidin-4-yl]carbamate;1-[6-[4-(1H-isoindol-5-ylamino)pyrimidin-2-yl]indol-1-yl]-2-(4-methylpiperazin-1-yl)ethanone;2-(4-methylpiperazin-1-yl)acetic acid;2-(4-methylpiperazin-1-yl)-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.CC(C)(C)OC(=O)N(c1ccc2c(c1)C=NC2)c1ccnc(Cl)n1.CC1OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CN1CCN(CC(=O)O)CC1.CN1CCN(CC(=O)n2ccc3ccc(-c4nccc(N(C(=O)OC(C)(C)C)c5ccc6c(c5)C=NC6)n4)cc32)CC1.CN1CCN(CC(=O)n2ccc3ccc(-c4nccc(Nc5ccc6c(c5)C=NC6)n4)cc32)CC1.CN1CCN(CC(=O)n2ccc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)CC1.CN1CCN(CC(=O)n2ccc3ccc(Br)cc32)CC1.

What is the InChIKey of 6-bromo-1H-indole;1-(6-bromoindol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone;tert-butyl N-(2-chloropyrimidin-4-yl)-N-(1H-isoindol-5-yl)carbamate;tert-butyl N-(1H-isoindol-5-yl)-N-[2-[1-[2-(4-methylpiperazin-1-yl)acetyl]indol-6-yl]pyrimidin-4-yl]carbamate;1-[6-[4-(1H-isoindol-5-ylamino)pyrimidin-2-yl]indol-1-yl]-2-(4-methylpiperazin-1-yl)ethanone;2-(4-methylpiperazin-1-yl)acetic acid;2-(4-methylpiperazin-1-yl)-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 RLLWELPVELVJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7O3.C27H27N7O.C21H30BN3O3.C17H17ClN4O2.C15H18BrN3O.C11H22B2O4.C8H6BrN.C7H14N2O2/c1-32(2,3)42-31(41)39(26-8-7-24-19-33-20-25(24)17-26)28-9-11-34-30(35-28)23-6-5-22-10-12-38(27(22)18-23)29(40)21-37-15-13-36(4)14-16-37;1-32-10-12-33(13-11-32)18-26(35)34-9-7-19-2-3-20(15-24(19)34)27-29-8-6-25(31-27)30-23-5-4-21-16-28-17-22(21)14-23;1-20(2)21(3,4)28-22(27-20)17-7-6-16-8-9-25(18(16)14-17)19(26)15-24-12-10-23(5)11-13-24;1-17(2,3)24-16(23)22(14-6-7-20-15(18)21-14)13-5-4-11-9-19-10-12(11)8-13;1-17-6-8-18(9-7-17)11-15(20)19-5-4-12-2-3-13(16)10-14(12)19;1-8-9(2,3)15-12(14-8)13-16-10(4,5)11(6,7)17-13;9-7-2-1-6-3-4-10-8(6)5-7;1-8-2-4-9(5-3-8)6-7(10)11/h5-12,17-18,20H,13-16,19,21H2,1-4H3;2-9,14-15,17H,10-13,16,18H2,1H3,(H,29,30,31);6-9,14H,10-13,15H2,1-5H3;4-8,10H,9H2,1-3H3;2-5,10H,6-9,11H2,1H3;8H,1-7H3;1-5,10H;2-6H2,1H3,(H,10,11).

What are the key properties of 6-bromo-1H-indole;1-(6-bromoindol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone;tert-butyl N-(2-chloropyrimidin-4-yl)-N-(1H-isoindol-5-yl)carbamate;tert-butyl N-(1H-isoindol-5-yl)-N-[2-[1-[2-(4-methylpiperazin-1-yl)acetyl]indol-6-yl]pyrimidin-4-yl]carbamate;1-[6-[4-(1H-isoindol-5-ylamino)pyrimidin-2-yl]indol-1-yl]-2-(4-methylpiperazin-1-yl)ethanone;2-(4-methylpiperazin-1-yl)acetic acid;2-(4-methylpiperazin-1-yl)-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?

6-bromo-1H-indole;1-(6-bromoindol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone;tert-butyl N-(2-chloropyrimidin-4-yl)-N-(1H-isoindol-5-yl)carbamate;tert-butyl N-(1H-isoindol-5-yl)-N-[2-[1-[2-(4-methylpiperazin-1-yl)acetyl]indol-6-yl]pyrimidin-4-yl]carbamate;1-[6-[4-(1H-isoindol-5-ylamino)pyrimidin-2-yl]indol-1-yl]-2-(4-methylpiperazin-1-yl)ethanone;2-(4-methylpiperazin-1-yl)acetic acid;2-(4-methylpiperazin-1-yl)-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 2689.74 g/mol, XLogP of 21.02, 20 rotatable bonds, 3 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1H-indole;1-(6-bromoindol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone;tert-butyl N-(2-chloropyrimidin-4-yl)-N-(1H-isoindol-5-yl)carbamate;tert-butyl N-(1H-isoindol-5-yl)-N-[2-[1-[2-(4-methylpiperazin-1-yl)acetyl]indol-6-yl]pyrimidin-4-yl]carbamate;1-[6-[4-(1H-isoindol-5-ylamino)pyrimidin-2-yl]indol-1-yl]-2-(4-methylpiperazin-1-yl)ethanone;2-(4-methylpiperazin-1-yl)acetic acid;2-(4-methylpiperazin-1-yl)-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 160659358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).