dipotassium;sodium;1-bromo-3-chloropropane;2,4-diaza-1-azanidacyclopenta-2,4-diene;dichloromethane;hydride;oxido formate;propan-2-yl N-[4-[6-(3-chloropropoxy)-3-cyano-1-cyclobutylindol-2-yl]phenyl]carbamate;propan-2-yl N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate;propan-2-yl N-[4-(3-cyano-1-cyclobutyl-6-methoxyindol-2-yl)phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate;tribromoborane

C108H118BBr4Cl4K2N18NaO15 — CID 158897556

IUPACdipotassium;sodium;1-bromo-3-chloropropane;2,4-diaza-1-azanidacyclopenta-2,4-diene;dichloromethane;hydride;oxido formate;propan-2-yl N-[4-[6-(3-chloropropoxy)-3-cyano-1-cyclobutylindol-2-yl]phenyl]carbamate;propan-2-yl N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate;propan-2-yl N-[4-(3-cyano-1-cyclobutyl-6-methoxyindol-2-yl)phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate;tribromoborane
SMILESBrB(Br)Br.CC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(O)cc3n2C2CCC2)cc1.CC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCCCl)cc3n2C2CCC2)cc1.CC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCCn4cncn4)cc3n2C2CCC2)cc1.COc1ccc2c(C#N)c(-c3ccc(NC(=O)OC(C)C)cc3)n(C3CCC3)c2c1.ClCCCBr.ClCCl.O=CO[O-].[H-].[K+].[K+].[Na+].c1nc[n-]n1
InChIInChI=1S/C28H30N6O3.C26H28ClN3O3.C24H25N3O3.C23H23N3O3.C3H6BrCl.C2H2N3.CH2Cl2.CH2O3.BBr3.2K.Na.H/c1-19(2)37-28(35)32-21-9-7-20(8-10-21)27-25(16-29)24-12-11-23(15-26(24)34(27)22-5-3-6-22)36-14-4-13-33-18-30-17-31-33;1-17(2)33-26(31)29-19-9-7-18(8-10-19)25-23(16-28)22-12-11-21(32-14-4-13-27)15-24(22)30(25)20-5-3-6-20;1-15(2)30-24(28)26-17-9-7-16(8-10-17)23-21(14-25)20-12-11-19(29-3)13-22(20)27(23)18-5-4-6-18;1-14(2)29-23(28)25-16-8-6-15(7-9-16)22-20(13-24)19-11-10-18(27)12-21(19)26(22)17-4-3-5-17;4-2-1-3-5;1-3-2-5-4-1;2-1-3;2-1-4-3;2-1(3)4;;;;/h7-12,15,17-19,22H,3-6,13-14H2,1-2H3,(H,32,35);7-12,15,17,20H,3-6,13-14H2,1-2H3,(H,29,31);7-13,15,18H,4-6H2,1-3H3,(H,26,28);6-12,14,17,27H,3-5H2,1-2H3,(H,25,28);1-3H2;1-2H;1H2;1,3H;;;;;/q;;;;;-1;;;;3*+1;-1/p-1
InChIKeyXCBISIROBMMHFI-UHFFFAOYSA-M
MW2481.67 g/mol
LogP18.81
Rot. Bonds29

About dipotassium;sodium;1-bromo-3-chloropropane;2,4-diaza-1-azanidacyclopenta-2,4-diene;dichloromethane;hydride;oxido formate;propan-2-yl N-[4-[6-(3-chloropropoxy)-3-cyano-1-cyclobutylindol-2-yl]phenyl]carbamate;propan-2-yl N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate;propan-2-yl N-[4-(3-cyano-1-cyclobutyl-6-methoxyindol-2-yl)phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate;tribromoborane

dipotassium;sodium;1-bromo-3-chloropropane;2,4-diaza-1-azanidacyclopenta-2,4-diene;dichloromethane;hydride;oxido formate;propan-2-yl N-[4-[6-(3-chloropropoxy)-3-cyano-1-cyclobutylindol-2-yl]phenyl]carbamate;propan-2-yl N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate;propan-2-yl N-[4-(3-cyano-1-cyclobutyl-6-methoxyindol-2-yl)phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate;tribromoborane (PubChem CID 158897556) has the molecular formula C108H118BBr4Cl4K2N18NaO15 and a molecular weight of 2481.67 g/mol. Its IUPAC name is dipotassium;sodium;1-bromo-3-chloropropane;2,4-diaza-1-azanidacyclopenta-2,4-diene;dichloromethane;hydride;oxido formate;propan-2-yl N-[4-[6-(3-chloropropoxy)-3-cyano-1-cyclobutylindol-2-yl]phenyl]carbamate;propan-2-yl N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate;propan-2-yl N-[4-(3-cyano-1-cyclobutyl-6-methoxyindol-2-yl)phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate;tribromoborane.

Molecular Properties

Compound Namedipotassium;sodium;1-bromo-3-chloropropane;2,4-diaza-1-azanidacyclopenta-2,4-diene;dichloromethane;hydride;oxido formate;propan-2-yl N-[4-[6-(3-chloropropoxy)-3-cyano-1-cyclobutylindol-2-yl]phenyl]carbamate;propan-2-yl N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate;propan-2-yl N-[4-(3-cyano-1-cyclobutyl-6-methoxyindol-2-yl)phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate;tribromoborane
PubChem CID158897556
Molecular FormulaC108H118BBr4Cl4K2N18NaO15
Molecular Weight2481.67 g/mol
Exact Mass2474.38
IUPAC Namedipotassium;sodium;1-bromo-3-chloropropane;2,4-diaza-1-azanidacyclopenta-2,4-diene;dichloromethane;hydride;oxido formate;propan-2-yl N-[4-[6-(3-chloropropoxy)-3-cyano-1-cyclobutylindol-2-yl]phenyl]carbamate;propan-2-yl N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate;propan-2-yl N-[4-(3-cyano-1-cyclobutyl-6-methoxyindol-2-yl)phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate;tribromoborane
SMILESBrB(Br)Br.CC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(O)cc3n2C2CCC2)cc1.CC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCCCl)cc3n2C2CCC2)cc1.CC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCCn4cncn4)cc3n2C2CCC2)cc1.COc1ccc2c(C#N)c(-c3ccc(NC(=O)OC(C)C)cc3)n(C3CCC3)c2c1.ClCCCBr.ClCCl.O=CO[O-].[H-].[K+].[K+].[Na+].c1nc[n-]n1
InChIInChI=1S/C28H30N6O3.C26H28ClN3O3.C24H25N3O3.C23H23N3O3.C3H6BrCl.C2H2N3.CH2Cl2.CH2O3.BBr3.2K.Na.H/c1-19(2)37-28(35)32-21-9-7-20(8-10-21)27-25(16-29)24-12-11-23(15-26(24)34(27)22-5-3-6-22)36-14-4-13-33-18-30-17-31-33;1-17(2)33-26(31)29-19-9-7-18(8-10-19)25-23(16-28)22-12-11-21(32-14-4-13-27)15-24(22)30(25)20-5-3-6-20;1-15(2)30-24(28)26-17-9-7-16(8-10-17)23-21(14-25)20-12-11-19(29-3)13-22(20)27(23)18-5-4-6-18;1-14(2)29-23(28)25-16-8-6-15(7-9-16)22-20(13-24)19-11-10-18(27)12-21(19)26(22)17-4-3-5-17;4-2-1-3-5;1-3-2-5-4-1;2-1-3;2-1-4-3;2-1(3)4;;;;/h7-12,15,17-19,22H,3-6,13-14H2,1-2H3,(H,32,35);7-12,15,17,20H,3-6,13-14H2,1-2H3,(H,29,31);7-13,15,18H,4-6H2,1-3H3,(H,26,28);6-12,14,17,27H,3-5H2,1-2H3,(H,25,28);1-3H2;1-2H;1H2;1,3H;;;;;/q;;;;;-1;;;;3*+1;-1/p-1
InChIKeyXCBISIROBMMHFI-UHFFFAOYSA-M
XLogP18.81
TPSA436.07 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds29
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002481.67
LogP ≤ 518.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze dipotassium;sodium;1-bromo-3-chloropropane;2,4-diaza-1-azanidacyclopenta-2,4-diene;dichloromethane;hydride;oxido formate;propan-2-yl N-[4-[6-(3-chloropropoxy)-3-cyano-1-cyclobutylindol-2-yl]phenyl]carbamate;propan-2-yl N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate;propan-2-yl N-[4-(3-cyano-1-cyclobutyl-6-methoxyindol-2-yl)phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate;tribromoborane with MolForge

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Related Compounds

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
1-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]-3-propan-2-ylurea
CID 25052173
[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-5-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate
CID 59606501
propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[1-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]carbamate
CID 140505142
propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(1,2,4-triazol-1-ylmethyl)indol-2-yl]phenyl]carbamate
CID 59424998
propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2-pyrrol-1-ylethoxy)indol-2-yl]phenyl]carbamate
CID 70798049
propan-2-yl N-[4-[6-[3-[(2Z)-2-(aminomethylidene)hydrazinyl]propoxy]-3-cyano-1-cyclobutylindol-2-yl]phenyl]carbamate
CID 143509789
1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-[2-(1,2,4-triazol-1-yl)ethylsulfonyl]indol-2-yl]phenyl]carbamate
CID 59425404
1-[4-[3-cyano-1-cyclopropyl-6-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea
CID 59430479
propan-2-yl N-[4-[3-cyano-1-cyclobutyl-5-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]carbamate
CID 59425046
methyl N-[4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamate
CID 59425022
propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(1,5-dimethylimidazol-2-yl)oxyindol-2-yl]phenyl]carbamate
CID 59425998

Frequently Asked Questions

What is the IUPAC name of dipotassium;sodium;1-bromo-3-chloropropane;2,4-diaza-1-azanidacyclopenta-2,4-diene;dichloromethane;hydride;oxido formate;propan-2-yl N-[4-[6-(3-chloropropoxy)-3-cyano-1-cyclobutylindol-2-yl]phenyl]carbamate;propan-2-yl N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate;propan-2-yl N-[4-(3-cyano-1-cyclobutyl-6-methoxyindol-2-yl)phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate;tribromoborane?
The IUPAC name of dipotassium;sodium;1-bromo-3-chloropropane;2,4-diaza-1-azanidacyclopenta-2,4-diene;dichloromethane;hydride;oxido formate;propan-2-yl N-[4-[6-(3-chloropropoxy)-3-cyano-1-cyclobutylindol-2-yl]phenyl]carbamate;propan-2-yl N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate;propan-2-yl N-[4-(3-cyano-1-cyclobutyl-6-methoxyindol-2-yl)phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate;tribromoborane (CID 158897556) is dipotassium;sodium;1-bromo-3-chloropropane;2,4-diaza-1-azanidacyclopenta-2,4-diene;dichloromethane;hydride;oxido formate;propan-2-yl N-[4-[6-(3-chloropropoxy)-3-cyano-1-cyclobutylindol-2-yl]phenyl]carbamate;propan-2-yl N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate;propan-2-yl N-[4-(3-cyano-1-cyclobutyl-6-methoxyindol-2-yl)phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate;tribromoborane.
What is the SMILES notation for dipotassium;sodium;1-bromo-3-chloropropane;2,4-diaza-1-azanidacyclopenta-2,4-diene;dichloromethane;hydride;oxido formate;propan-2-yl N-[4-[6-(3-chloropropoxy)-3-cyano-1-cyclobutylindol-2-yl]phenyl]carbamate;propan-2-yl N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate;propan-2-yl N-[4-(3-cyano-1-cyclobutyl-6-methoxyindol-2-yl)phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate;tribromoborane?
The canonical SMILES for dipotassium;sodium;1-bromo-3-chloropropane;2,4-diaza-1-azanidacyclopenta-2,4-diene;dichloromethane;hydride;oxido formate;propan-2-yl N-[4-[6-(3-chloropropoxy)-3-cyano-1-cyclobutylindol-2-yl]phenyl]carbamate;propan-2-yl N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate;propan-2-yl N-[4-(3-cyano-1-cyclobutyl-6-methoxyindol-2-yl)phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate;tribromoborane is BrB(Br)Br.CC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(O)cc3n2C2CCC2)cc1.CC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCCCl)cc3n2C2CCC2)cc1.CC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCCn4cncn4)cc3n2C2CCC2)cc1.COc1ccc2c(C#N)c(-c3ccc(NC(=O)OC(C)C)cc3)n(C3CCC3)c2c1.ClCCCBr.ClCCl.O=CO[O-].[H-].[K+].[K+].[Na+].c1nc[n-]n1.
What is the InChIKey of dipotassium;sodium;1-bromo-3-chloropropane;2,4-diaza-1-azanidacyclopenta-2,4-diene;dichloromethane;hydride;oxido formate;propan-2-yl N-[4-[6-(3-chloropropoxy)-3-cyano-1-cyclobutylindol-2-yl]phenyl]carbamate;propan-2-yl N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate;propan-2-yl N-[4-(3-cyano-1-cyclobutyl-6-methoxyindol-2-yl)phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate;tribromoborane?
The InChIKey is XCBISIROBMMHFI-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H30N6O3.C26H28ClN3O3.C24H25N3O3.C23H23N3O3.C3H6BrCl.C2H2N3.CH2Cl2.CH2O3.BBr3.2K.Na.H/c1-19(2)37-28(35)32-21-9-7-20(8-10-21)27-25(16-29)24-12-11-23(15-26(24)34(27)22-5-3-6-22)36-14-4-13-33-18-30-17-31-33;1-17(2)33-26(31)29-19-9-7-18(8-10-19)25-23(16-28)22-12-11-21(32-14-4-13-27)15-24(22)30(25)20-5-3-6-20;1-15(2)30-24(28)26-17-9-7-16(8-10-17)23-21(14-25)20-12-11-19(29-3)13-22(20)27(23)18-5-4-6-18;1-14(2)29-23(28)25-16-8-6-15(7-9-16)22-20(13-24)19-11-10-18(27)12-21(19)26(22)17-4-3-5-17;4-2-1-3-5;1-3-2-5-4-1;2-1-3;2-1-4-3;2-1(3)4;;;;/h7-12,15,17-19,22H,3-6,13-14H2,1-2H3,(H,32,35);7-12,15,17,20H,3-6,13-14H2,1-2H3,(H,29,31);7-13,15,18H,4-6H2,1-3H3,(H,26,28);6-12,14,17,27H,3-5H2,1-2H3,(H,25,28);1-3H2;1-2H;1H2;1,3H;;;;;/q;;;;;-1;;;;3*+1;-1/p-1.
What are the key properties of dipotassium;sodium;1-bromo-3-chloropropane;2,4-diaza-1-azanidacyclopenta-2,4-diene;dichloromethane;hydride;oxido formate;propan-2-yl N-[4-[6-(3-chloropropoxy)-3-cyano-1-cyclobutylindol-2-yl]phenyl]carbamate;propan-2-yl N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate;propan-2-yl N-[4-(3-cyano-1-cyclobutyl-6-methoxyindol-2-yl)phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate;tribromoborane?
dipotassium;sodium;1-bromo-3-chloropropane;2,4-diaza-1-azanidacyclopenta-2,4-diene;dichloromethane;hydride;oxido formate;propan-2-yl N-[4-[6-(3-chloropropoxy)-3-cyano-1-cyclobutylindol-2-yl]phenyl]carbamate;propan-2-yl N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate;propan-2-yl N-[4-(3-cyano-1-cyclobutyl-6-methoxyindol-2-yl)phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate;tribromoborane has a molecular weight of 2481.67 g/mol, XLogP of 18.81, 29 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;sodium;1-bromo-3-chloropropane;2,4-diaza-1-azanidacyclopenta-2,4-diene;dichloromethane;hydride;oxido formate;propan-2-yl N-[4-[6-(3-chloropropoxy)-3-cyano-1-cyclobutylindol-2-yl]phenyl]carbamate;propan-2-yl N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate;propan-2-yl N-[4-(3-cyano-1-cyclobutyl-6-methoxyindol-2-yl)phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate;tribromoborane is sourced from PubChem (CID 158897556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).