disodium;1-bromo-3-chloropropane;bis(1-[4-[6-(3-chloropropoxy)-3-cyano-1-cyclobutylindol-2-yl]phenyl]-3-propan-2-ylurea);1-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]-3-propan-2-ylurea;1-[4-(3-cyano-1-cyclobutyl-6-methoxyindol-2-yl)phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;dichloromethane;hydride;1H-1,2,4-triazole;tribromoborane;iodide

C133H151BBr4Cl5IN26Na2O10 — CID 158497580

About disodium;1-bromo-3-chloropropane;bis(1-[4-[6-(3-chloropropoxy)-3-cyano-1-cyclobutylindol-2-yl]phenyl]-3-propan-2-ylurea);1-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]-3-propan-2-ylurea;1-[4-(3-cyano-1-cyclobutyl-6-methoxyindol-2-yl)phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;dichloromethane;hydride;1H-1,2,4-triazole;tribromoborane;iodide

disodium;1-bromo-3-chloropropane;bis(1-[4-[6-(3-chloropropoxy)-3-cyano-1-cyclobutylindol-2-yl]phenyl]-3-propan-2-ylurea);1-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]-3-propan-2-ylurea;1-[4-(3-cyano-1-cyclobutyl-6-methoxyindol-2-yl)phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;dichloromethane;hydride;1H-1,2,4-triazole;tribromoborane;iodide (PubChem CID 158497580) has the molecular formula C133H151BBr4Cl5IN26Na2O10 and a molecular weight of 2954.42 g/mol. Its IUPAC name is disodium;1-bromo-3-chloropropane;bis(1-[4-[6-(3-chloropropoxy)-3-cyano-1-cyclobutylindol-2-yl]phenyl]-3-propan-2-ylurea);1-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]-3-propan-2-ylurea;1-[4-(3-cyano-1-cyclobutyl-6-methoxyindol-2-yl)phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;dichloromethane;hydride;1H-1,2,4-triazole;tribromoborane;iodide.

Molecular Properties

• Compound Name: disodium;1-bromo-3-chloropropane;bis(1-[4-[6-(3-chloropropoxy)-3-cyano-1-cyclobutylindol-2-yl]phenyl]-3-propan-2-ylurea);1-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]-3-propan-2-ylurea;1-[4-(3-cyano-1-cyclobutyl-6-methoxyindol-2-yl)phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;dichloromethane;hydride;1H-1,2,4-triazole;tribromoborane;iodide
• PubChem CID: 158497580
• Molecular Formula: C133H151BBr4Cl5IN26Na2O10
• Molecular Weight: 2954.42 g/mol
• Exact Mass: 2946.62
• IUPAC Name: disodium;1-bromo-3-chloropropane;bis(1-[4-[6-(3-chloropropoxy)-3-cyano-1-cyclobutylindol-2-yl]phenyl]-3-propan-2-ylurea);1-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]-3-propan-2-ylurea;1-[4-(3-cyano-1-cyclobutyl-6-methoxyindol-2-yl)phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;dichloromethane;hydride;1H-1,2,4-triazole;tribromoborane;iodide
• SMILES: BrB(Br)Br.CC(C)NC(=O)Nc1ccc(-c2c(C#N)c3ccc(O)cc3n2C2CCC2)cc1.CC(C)NC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCCCl)cc3n2C2CCC2)cc1.CC(C)NC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCCCl)cc3n2C2CCC2)cc1.CC(C)NC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCCn4cncn4)cc3n2C2CCC2)cc1.COc1ccc2c(C#N)c(-c3ccc(NC(=O)NC(C)C)cc3)n(C3CCC3)c2c1.ClCCCBr.ClCCl.[H-].[I-].[Na+].[Na+].c1nc[nH]n1
• InChI: InChI=1S/C28H31N7O2.2C26H29ClN4O2.C24H26N4O2.C23H24N4O2.C3H6BrCl.C2H3N3.CH2Cl2.BBr3.HI.2Na.H/c1-19(2)32-28(36)33-21-9-7-20(8-10-21)27-25(16-29)24-12-11-23(15-26(24)35(27)22-5-3-6-22)37-14-4-13-34-18-30-17-31-34;2*1-17(2)29-26(32)30-19-9-7-18(8-10-19)25-23(16-28)22-12-11-21(33-14-4-13-27)15-24(22)31(25)20-5-3-6-20;1-15(2)26-24(29)27-17-9-7-16(8-10-17)23-21(14-25)20-12-11-19(30-3)13-22(20)28(23)18-5-4-6-18;1-14(2)25-23(29)26-16-8-6-15(7-9-16)22-20(13-24)19-11-10-18(28)12-21(19)27(22)17-4-3-5-17;4-2-1-3-5;1-3-2-5-4-1;2-1-3;2-1(3)4;;;;/h7-12,15,17-19,22H,3-6,13-14H2,1-2H3,(H2,32,33,36);2*7-12,15,17,20H,3-6,13-14H2,1-2H3,(H2,29,30,32);7-13,15,18H,4-6H2,1-3H3,(H2,26,27,29);6-12,14,17,28H,3-5H2,1-2H3,(H2,25,26,29);1-3H2;1-2H,(H,3,4,5);1H2;;1H;;;/q;;;;;;;;;;2*+1;-1/p-1
• InChIKey: PIFOQCYVYVKZQM-UHFFFAOYSA-M
• XLogP: 25.48
• TPSA: 478.68 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 25
• Rotatable Bonds: 36
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2954.42
LogP ≤ 5	25.48
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;1-bromo-3-chloropropane;bis(1-[4-[6-(3-chloropropoxy)-3-cyano-1-cyclobutylindol-2-yl]phenyl]-3-propan-2-ylurea);1-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]-3-propan-2-ylurea;1-[4-(3-cyano-1-cyclobutyl-6-methoxyindol-2-yl)phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;dichloromethane;hydride;1H-1,2,4-triazole;tribromoborane;iodide?

The IUPAC name of disodium;1-bromo-3-chloropropane;bis(1-[4-[6-(3-chloropropoxy)-3-cyano-1-cyclobutylindol-2-yl]phenyl]-3-propan-2-ylurea);1-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]-3-propan-2-ylurea;1-[4-(3-cyano-1-cyclobutyl-6-methoxyindol-2-yl)phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;dichloromethane;hydride;1H-1,2,4-triazole;tribromoborane;iodide (CID 158497580) is disodium;1-bromo-3-chloropropane;bis(1-[4-[6-(3-chloropropoxy)-3-cyano-1-cyclobutylindol-2-yl]phenyl]-3-propan-2-ylurea);1-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]-3-propan-2-ylurea;1-[4-(3-cyano-1-cyclobutyl-6-methoxyindol-2-yl)phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;dichloromethane;hydride;1H-1,2,4-triazole;tribromoborane;iodide.

What is the SMILES notation for disodium;1-bromo-3-chloropropane;bis(1-[4-[6-(3-chloropropoxy)-3-cyano-1-cyclobutylindol-2-yl]phenyl]-3-propan-2-ylurea);1-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]-3-propan-2-ylurea;1-[4-(3-cyano-1-cyclobutyl-6-methoxyindol-2-yl)phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;dichloromethane;hydride;1H-1,2,4-triazole;tribromoborane;iodide?

The canonical SMILES for disodium;1-bromo-3-chloropropane;bis(1-[4-[6-(3-chloropropoxy)-3-cyano-1-cyclobutylindol-2-yl]phenyl]-3-propan-2-ylurea);1-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]-3-propan-2-ylurea;1-[4-(3-cyano-1-cyclobutyl-6-methoxyindol-2-yl)phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;dichloromethane;hydride;1H-1,2,4-triazole;tribromoborane;iodide is BrB(Br)Br.CC(C)NC(=O)Nc1ccc(-c2c(C#N)c3ccc(O)cc3n2C2CCC2)cc1.CC(C)NC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCCCl)cc3n2C2CCC2)cc1.CC(C)NC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCCCl)cc3n2C2CCC2)cc1.CC(C)NC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCCn4cncn4)cc3n2C2CCC2)cc1.COc1ccc2c(C#N)c(-c3ccc(NC(=O)NC(C)C)cc3)n(C3CCC3)c2c1.ClCCCBr.ClCCl.[H-].[I-].[Na+].[Na+].c1nc[nH]n1.

What is the InChIKey of disodium;1-bromo-3-chloropropane;bis(1-[4-[6-(3-chloropropoxy)-3-cyano-1-cyclobutylindol-2-yl]phenyl]-3-propan-2-ylurea);1-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]-3-propan-2-ylurea;1-[4-(3-cyano-1-cyclobutyl-6-methoxyindol-2-yl)phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;dichloromethane;hydride;1H-1,2,4-triazole;tribromoborane;iodide?

The InChIKey is PIFOQCYVYVKZQM-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H31N7O2.2C26H29ClN4O2.C24H26N4O2.C23H24N4O2.C3H6BrCl.C2H3N3.CH2Cl2.BBr3.HI.2Na.H/c1-19(2)32-28(36)33-21-9-7-20(8-10-21)27-25(16-29)24-12-11-23(15-26(24)35(27)22-5-3-6-22)37-14-4-13-34-18-30-17-31-34;2*1-17(2)29-26(32)30-19-9-7-18(8-10-19)25-23(16-28)22-12-11-21(33-14-4-13-27)15-24(22)31(25)20-5-3-6-20;1-15(2)26-24(29)27-17-9-7-16(8-10-17)23-21(14-25)20-12-11-19(30-3)13-22(20)28(23)18-5-4-6-18;1-14(2)25-23(29)26-16-8-6-15(7-9-16)22-20(13-24)19-11-10-18(28)12-21(19)27(22)17-4-3-5-17;4-2-1-3-5;1-3-2-5-4-1;2-1-3;2-1(3)4;;;;/h7-12,15,17-19,22H,3-6,13-14H2,1-2H3,(H2,32,33,36);2*7-12,15,17,20H,3-6,13-14H2,1-2H3,(H2,29,30,32);7-13,15,18H,4-6H2,1-3H3,(H2,26,27,29);6-12,14,17,28H,3-5H2,1-2H3,(H2,25,26,29);1-3H2;1-2H,(H,3,4,5);1H2;;1H;;;/q;;;;;;;;;;2*+1;-1/p-1.

What are the key properties of disodium;1-bromo-3-chloropropane;bis(1-[4-[6-(3-chloropropoxy)-3-cyano-1-cyclobutylindol-2-yl]phenyl]-3-propan-2-ylurea);1-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]-3-propan-2-ylurea;1-[4-(3-cyano-1-cyclobutyl-6-methoxyindol-2-yl)phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;dichloromethane;hydride;1H-1,2,4-triazole;tribromoborane;iodide?

disodium;1-bromo-3-chloropropane;bis(1-[4-[6-(3-chloropropoxy)-3-cyano-1-cyclobutylindol-2-yl]phenyl]-3-propan-2-ylurea);1-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]-3-propan-2-ylurea;1-[4-(3-cyano-1-cyclobutyl-6-methoxyindol-2-yl)phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;dichloromethane;hydride;1H-1,2,4-triazole;tribromoborane;iodide has a molecular weight of 2954.42 g/mol, XLogP of 25.48, 36 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;1-bromo-3-chloropropane;bis(1-[4-[6-(3-chloropropoxy)-3-cyano-1-cyclobutylindol-2-yl]phenyl]-3-propan-2-ylurea);1-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]-3-propan-2-ylurea;1-[4-(3-cyano-1-cyclobutyl-6-methoxyindol-2-yl)phenyl]-3-propan-2-ylurea;1-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]-3-propan-2-ylurea;dichloromethane;hydride;1H-1,2,4-triazole;tribromoborane;iodide is sourced from PubChem (CID 158497580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).