3-(2-bromoethyl)-1H-indole;tert-butyl N-cyclohexyl-N-[3-[3-[4-[[[4-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[(4-piperidin-1-ylquinazolin-2-yl)amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;1-[4-(2-chloroquinazolin-4-yl)piperazin-1-yl]-2,2,2-trifluoroethanone;2,4-dichloroquinazoline

C156H209BrCl3F6N37O14 — CID 160599631

About 3-(2-bromoethyl)-1H-indole;tert-butyl N-cyclohexyl-N-[3-[3-[4-[[[4-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[(4-piperidin-1-ylquinazolin-2-yl)amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;1-[4-(2-chloroquinazolin-4-yl)piperazin-1-yl]-2,2,2-trifluoroethanone;2,4-dichloroquinazoline

3-(2-bromoethyl)-1H-indole;tert-butyl N-cyclohexyl-N-[3-[3-[4-[[[4-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[(4-piperidin-1-ylquinazolin-2-yl)amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;1-[4-(2-chloroquinazolin-4-yl)piperazin-1-yl]-2,2,2-trifluoroethanone;2,4-dichloroquinazoline (PubChem CID 160599631) has the molecular formula C156H209BrCl3F6N37O14 and a molecular weight of 3126.88 g/mol. Its IUPAC name is 3-(2-bromoethyl)-1H-indole;tert-butyl N-cyclohexyl-N-[3-[3-[4-[[[4-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[(4-piperidin-1-ylquinazolin-2-yl)amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;1-[4-(2-chloroquinazolin-4-yl)piperazin-1-yl]-2,2,2-trifluoroethanone;2,4-dichloroquinazoline.

Molecular Properties

• Compound Name: 3-(2-bromoethyl)-1H-indole;tert-butyl N-cyclohexyl-N-[3-[3-[4-[[[4-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[(4-piperidin-1-ylquinazolin-2-yl)amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;1-[4-(2-chloroquinazolin-4-yl)piperazin-1-yl]-2,2,2-trifluoroethanone;2,4-dichloroquinazoline
• PubChem CID: 160599631
• Molecular Formula: C156H209BrCl3F6N37O14
• Molecular Weight: 3126.88 g/mol
• Exact Mass: 3122.49
• IUPAC Name: 3-(2-bromoethyl)-1H-indole;tert-butyl N-cyclohexyl-N-[3-[3-[4-[[[4-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[(4-piperidin-1-ylquinazolin-2-yl)amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;1-[4-(2-chloroquinazolin-4-yl)piperazin-1-yl]-2,2,2-trifluoroethanone;2,4-dichloroquinazoline
• SMILES: BrCCc1c[nH]c2ccccc12.CC(C)(C)OC(=O)N(CCCN(C(=O)OC(C)(C)C)C1CCCCC1)CCCn1cc(CNc2nc(N3CCCCC3)c3ccccc3n2)nn1.CC(C)(C)OC(=O)N(CCCN(C(=O)OC(C)(C)C)C1CCCCC1)CCCn1cc(CNc2nc(N3CCN(C(=O)C(F)(F)F)CC3)c3ccccc3n2)nn1.CC(C)(C)OC(=O)N(CCCN(C(=O)OC(C)(C)C)C1CCCCC1)CCCn1cc(CNc2nc(N3CCN(CCc4c[nH]c5ccccc45)CC3)c3ccccc3n2)nn1.Clc1nc(Cl)c2ccccc2n1.O=C(N1CCN(c2nc(Cl)nc3ccccc23)CC1)C(F)(F)F
• InChI: InChI=1S/C47H67N11O4.C39H57F3N10O5.C38H59N9O4.C14H12ClF3N4O.C10H10BrN.C8H4Cl2N2/c1-46(2,3)61-44(59)56(24-15-26-58(37-16-8-7-9-17-37)45(60)62-47(4,5)6)23-14-25-57-34-36(52-53-57)33-49-43-50-41-21-13-11-19-39(41)42(51-43)55-30-28-54(29-31-55)27-22-35-32-48-40-20-12-10-18-38(35)40;1-37(2,3)56-35(54)50(19-13-21-52(29-14-8-7-9-15-29)36(55)57-38(4,5)6)18-12-20-51-27-28(46-47-51)26-43-34-44-31-17-11-10-16-30(31)32(45-34)48-22-24-49(25-23-48)33(53)39(40,41)42;1-37(2,3)50-35(48)45(24-16-26-47(30-17-9-7-10-18-30)36(49)51-38(4,5)6)23-15-25-46-28-29(42-43-46)27-39-34-40-32-20-12-11-19-31(32)33(41-34)44-21-13-8-14-22-44;15-13-19-10-4-2-1-3-9(10)11(20-13)21-5-7-22(8-6-21)12(23)14(16,17)18;11-6-5-8-7-12-10-4-2-1-3-9(8)10;9-7-5-3-1-2-4-6(5)11-8(10)12-7/h10-13,18-21,32,34,37,48H,7-9,14-17,22-31,33H2,1-6H3,(H,49,50,51);10-11,16-17,27,29H,7-9,12-15,18-26H2,1-6H3,(H,43,44,45);11-12,19-20,28,30H,7-10,13-18,21-27H2,1-6H3,(H,39,40,41);1-4H,5-8H2;1-4,7,12H,5-6H2;1-4H
• InChIKey: RECGDLTYNSQETJ-UHFFFAOYSA-N
• XLogP: 30.84
• TPSA: 522.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 41
• Rotatable Bonds: 45
• Heavy Atoms: 217
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3126.88
LogP ≤ 5	30.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)-1H-indole;tert-butyl N-cyclohexyl-N-[3-[3-[4-[[[4-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[(4-piperidin-1-ylquinazolin-2-yl)amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;1-[4-(2-chloroquinazolin-4-yl)piperazin-1-yl]-2,2,2-trifluoroethanone;2,4-dichloroquinazoline?

The IUPAC name of 3-(2-bromoethyl)-1H-indole;tert-butyl N-cyclohexyl-N-[3-[3-[4-[[[4-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[(4-piperidin-1-ylquinazolin-2-yl)amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;1-[4-(2-chloroquinazolin-4-yl)piperazin-1-yl]-2,2,2-trifluoroethanone;2,4-dichloroquinazoline (CID 160599631) is 3-(2-bromoethyl)-1H-indole;tert-butyl N-cyclohexyl-N-[3-[3-[4-[[[4-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[(4-piperidin-1-ylquinazolin-2-yl)amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;1-[4-(2-chloroquinazolin-4-yl)piperazin-1-yl]-2,2,2-trifluoroethanone;2,4-dichloroquinazoline.

What is the SMILES notation for 3-(2-bromoethyl)-1H-indole;tert-butyl N-cyclohexyl-N-[3-[3-[4-[[[4-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[(4-piperidin-1-ylquinazolin-2-yl)amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;1-[4-(2-chloroquinazolin-4-yl)piperazin-1-yl]-2,2,2-trifluoroethanone;2,4-dichloroquinazoline?

The canonical SMILES for 3-(2-bromoethyl)-1H-indole;tert-butyl N-cyclohexyl-N-[3-[3-[4-[[[4-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[(4-piperidin-1-ylquinazolin-2-yl)amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;1-[4-(2-chloroquinazolin-4-yl)piperazin-1-yl]-2,2,2-trifluoroethanone;2,4-dichloroquinazoline is BrCCc1c[nH]c2ccccc12.CC(C)(C)OC(=O)N(CCCN(C(=O)OC(C)(C)C)C1CCCCC1)CCCn1cc(CNc2nc(N3CCCCC3)c3ccccc3n2)nn1.CC(C)(C)OC(=O)N(CCCN(C(=O)OC(C)(C)C)C1CCCCC1)CCCn1cc(CNc2nc(N3CCN(C(=O)C(F)(F)F)CC3)c3ccccc3n2)nn1.CC(C)(C)OC(=O)N(CCCN(C(=O)OC(C)(C)C)C1CCCCC1)CCCn1cc(CNc2nc(N3CCN(CCc4c[nH]c5ccccc45)CC3)c3ccccc3n2)nn1.Clc1nc(Cl)c2ccccc2n1.O=C(N1CCN(c2nc(Cl)nc3ccccc23)CC1)C(F)(F)F.

What is the InChIKey of 3-(2-bromoethyl)-1H-indole;tert-butyl N-cyclohexyl-N-[3-[3-[4-[[[4-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[(4-piperidin-1-ylquinazolin-2-yl)amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;1-[4-(2-chloroquinazolin-4-yl)piperazin-1-yl]-2,2,2-trifluoroethanone;2,4-dichloroquinazoline?

The InChIKey is RECGDLTYNSQETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H67N11O4.C39H57F3N10O5.C38H59N9O4.C14H12ClF3N4O.C10H10BrN.C8H4Cl2N2/c1-46(2,3)61-44(59)56(24-15-26-58(37-16-8-7-9-17-37)45(60)62-47(4,5)6)23-14-25-57-34-36(52-53-57)33-49-43-50-41-21-13-11-19-39(41)42(51-43)55-30-28-54(29-31-55)27-22-35-32-48-40-20-12-10-18-38(35)40;1-37(2,3)56-35(54)50(19-13-21-52(29-14-8-7-9-15-29)36(55)57-38(4,5)6)18-12-20-51-27-28(46-47-51)26-43-34-44-31-17-11-10-16-30(31)32(45-34)48-22-24-49(25-23-48)33(53)39(40,41)42;1-37(2,3)50-35(48)45(24-16-26-47(30-17-9-7-10-18-30)36(49)51-38(4,5)6)23-15-25-46-28-29(42-43-46)27-39-34-40-32-20-12-11-19-31(32)33(41-34)44-21-13-8-14-22-44;15-13-19-10-4-2-1-3-9(10)11(20-13)21-5-7-22(8-6-21)12(23)14(16,17)18;11-6-5-8-7-12-10-4-2-1-3-9(8)10;9-7-5-3-1-2-4-6(5)11-8(10)12-7/h10-13,18-21,32,34,37,48H,7-9,14-17,22-31,33H2,1-6H3,(H,49,50,51);10-11,16-17,27,29H,7-9,12-15,18-26H2,1-6H3,(H,43,44,45);11-12,19-20,28,30H,7-10,13-18,21-27H2,1-6H3,(H,39,40,41);1-4H,5-8H2;1-4,7,12H,5-6H2;1-4H.

What are the key properties of 3-(2-bromoethyl)-1H-indole;tert-butyl N-cyclohexyl-N-[3-[3-[4-[[[4-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[(4-piperidin-1-ylquinazolin-2-yl)amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;1-[4-(2-chloroquinazolin-4-yl)piperazin-1-yl]-2,2,2-trifluoroethanone;2,4-dichloroquinazoline?

3-(2-bromoethyl)-1H-indole;tert-butyl N-cyclohexyl-N-[3-[3-[4-[[[4-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[(4-piperidin-1-ylquinazolin-2-yl)amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;1-[4-(2-chloroquinazolin-4-yl)piperazin-1-yl]-2,2,2-trifluoroethanone;2,4-dichloroquinazoline has a molecular weight of 3126.88 g/mol, XLogP of 30.84, 45 rotatable bonds, 5 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-bromoethyl)-1H-indole;tert-butyl N-cyclohexyl-N-[3-[3-[4-[[[4-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[(4-piperidin-1-ylquinazolin-2-yl)amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;1-[4-(2-chloroquinazolin-4-yl)piperazin-1-yl]-2,2,2-trifluoroethanone;2,4-dichloroquinazoline is sourced from PubChem (CID 160599631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).