3-(1H-benzimidazol-2-yl)-5-(1H-indol-4-yl)-1H-indazole;3-(1H-benzimidazol-2-yl)-5-iodo-1-methylindazole;[4-[3-(1H-benzimidazol-2-yl)-1-methylindazol-5-yl]indol-1-yl]sulfanylmethyl-deuterio-tritioborane;4-bromo-1H-indole;4-bromo-1-tritioindole;deuterio(methyl)borinothioic acid;[deuterio(tritio)boranyl]methyl thiohypochlorite;bis((1-tritioindol-4-yl)boronic acid)

C97H93B7Br2ClIN18O4S5 — CID 158890290

IUPAC3-(1H-benzimidazol-2-yl)-5-(1H-indol-4-yl)-1H-indazole;3-(1H-benzimidazol-2-yl)-5-iodo-1-methylindazole;[4-[3-(1H-benzimidazol-2-yl)-1-methylindazol-5-yl]indol-1-yl]sulfanylmethyl-deuterio-tritioborane;4-bromo-1H-indole;4-bromo-1-tritioindole;deuterio(methyl)borinothioic acid;[deuterio(tritio)boranyl]methyl thiohypochlorite;bis((1-tritioindol-4-yl)boronic acid)
SMILESBrc1cccc2[nH]ccc12.Cn1nc(-c2nc3ccccc3[nH]2)c2cc(I)ccc21.[2H]B(C)S.[2H]B(C)S.[2H]B(C)S.[2H]B([3H])CSCl.[2H]B([3H])CSn1ccc2c(-c3ccc4c(c3)c(-c3nc5ccccc5[nH]3)nn4C)cccc21.[3H]n1ccc2c(B(O)O)cccc21.[3H]n1ccc2c(B(O)O)cccc21.[3H]n1ccc2c(Br)cccc21.c1ccc2[nH]c(-c3n[nH]c4ccc(-c5cccc6[nH]ccc56)cc34)nc2c1
InChIInChI=1S/C24H20BN5S.C22H15N5.C15H11IN4.2C8H8BNO2.2C8H6BrN.CH4BClS.3CH5BS/c1-29-21-10-9-15(16-5-4-8-22-17(16)11-12-30(22)31-14-25)13-18(21)23(28-29)24-26-19-6-2-3-7-20(19)27-24;1-2-6-20-19(5-1)24-22(25-20)21-16-12-13(8-9-18(16)26-27-21)14-4-3-7-17-15(14)10-11-23-17;1-20-13-7-6-9(16)8-10(13)14(19-20)15-17-11-4-2-3-5-12(11)18-15;2*11-9(12)7-2-1-3-8-6(7)4-5-10-8;2*9-7-2-1-3-8-6(7)4-5-10-8;2-1-4-3;3*1-2-3/h2-13H,14,25H2,1H3,(H,26,27);1-12,23H,(H,24,25)(H,26,27);2-8H,1H3,(H,17,18);2*1-5,10-12H;2*1-5,10H;1-2H2;3*2-3H,1H3/i25TD;;;;;;;2TD;3*2D/hT3
InChIKeyJEDKCLRARDRTIX-NRZPDWEWSA-N
MW2148.19 g/mol
LogP20.77
Rot. Bonds12

About 3-(1H-benzimidazol-2-yl)-5-(1H-indol-4-yl)-1H-indazole;3-(1H-benzimidazol-2-yl)-5-iodo-1-methylindazole;[4-[3-(1H-benzimidazol-2-yl)-1-methylindazol-5-yl]indol-1-yl]sulfanylmethyl-deuterio-tritioborane;4-bromo-1H-indole;4-bromo-1-tritioindole;deuterio(methyl)borinothioic acid;[deuterio(tritio)boranyl]methyl thiohypochlorite;bis((1-tritioindol-4-yl)boronic acid)

3-(1H-benzimidazol-2-yl)-5-(1H-indol-4-yl)-1H-indazole;3-(1H-benzimidazol-2-yl)-5-iodo-1-methylindazole;[4-[3-(1H-benzimidazol-2-yl)-1-methylindazol-5-yl]indol-1-yl]sulfanylmethyl-deuterio-tritioborane;4-bromo-1H-indole;4-bromo-1-tritioindole;deuterio(methyl)borinothioic acid;[deuterio(tritio)boranyl]methyl thiohypochlorite;bis((1-tritioindol-4-yl)boronic acid) (PubChem CID 158890290) has the molecular formula C97H93B7Br2ClIN18O4S5 and a molecular weight of 2148.19 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-5-(1H-indol-4-yl)-1H-indazole;3-(1H-benzimidazol-2-yl)-5-iodo-1-methylindazole;[4-[3-(1H-benzimidazol-2-yl)-1-methylindazol-5-yl]indol-1-yl]sulfanylmethyl-deuterio-tritioborane;4-bromo-1H-indole;4-bromo-1-tritioindole;deuterio(methyl)borinothioic acid;[deuterio(tritio)boranyl]methyl thiohypochlorite;bis((1-tritioindol-4-yl)boronic acid).

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-5-(1H-indol-4-yl)-1H-indazole;3-(1H-benzimidazol-2-yl)-5-iodo-1-methylindazole;[4-[3-(1H-benzimidazol-2-yl)-1-methylindazol-5-yl]indol-1-yl]sulfanylmethyl-deuterio-tritioborane;4-bromo-1H-indole;4-bromo-1-tritioindole;deuterio(methyl)borinothioic acid;[deuterio(tritio)boranyl]methyl thiohypochlorite;bis((1-tritioindol-4-yl)boronic acid)
PubChem CID158890290
Molecular FormulaC97H93B7Br2ClIN18O4S5
Molecular Weight2148.19 g/mol
Exact Mass2145.47
IUPAC Name3-(1H-benzimidazol-2-yl)-5-(1H-indol-4-yl)-1H-indazole;3-(1H-benzimidazol-2-yl)-5-iodo-1-methylindazole;[4-[3-(1H-benzimidazol-2-yl)-1-methylindazol-5-yl]indol-1-yl]sulfanylmethyl-deuterio-tritioborane;4-bromo-1H-indole;4-bromo-1-tritioindole;deuterio(methyl)borinothioic acid;[deuterio(tritio)boranyl]methyl thiohypochlorite;bis((1-tritioindol-4-yl)boronic acid)
SMILESBrc1cccc2[nH]ccc12.Cn1nc(-c2nc3ccccc3[nH]2)c2cc(I)ccc21.[2H]B(C)S.[2H]B(C)S.[2H]B(C)S.[2H]B([3H])CSCl.[2H]B([3H])CSn1ccc2c(-c3ccc4c(c3)c(-c3nc5ccccc5[nH]3)nn4C)cccc21.[3H]n1ccc2c(B(O)O)cccc21.[3H]n1ccc2c(B(O)O)cccc21.[3H]n1ccc2c(Br)cccc21.c1ccc2[nH]c(-c3n[nH]c4ccc(-c5cccc6[nH]ccc56)cc34)nc2c1
InChIInChI=1S/C24H20BN5S.C22H15N5.C15H11IN4.2C8H8BNO2.2C8H6BrN.CH4BClS.3CH5BS/c1-29-21-10-9-15(16-5-4-8-22-17(16)11-12-30(22)31-14-25)13-18(21)23(28-29)24-26-19-6-2-3-7-20(19)27-24;1-2-6-20-19(5-1)24-22(25-20)21-16-12-13(8-9-18(16)26-27-21)14-4-3-7-17-15(14)10-11-23-17;1-20-13-7-6-9(16)8-10(13)14(19-20)15-17-11-4-2-3-5-12(11)18-15;2*11-9(12)7-2-1-3-8-6(7)4-5-10-8;2*9-7-2-1-3-8-6(7)4-5-10-8;2-1-4-3;3*1-2-3/h2-13H,14,25H2,1H3,(H,26,27);1-12,23H,(H,24,25)(H,26,27);2-8H,1H3,(H,17,18);2*1-5,10-12H;2*1-5,10H;1-2H2;3*2-3H,1H3/i25TD;;;;;;;2TD;3*2D/hT3
InChIKeyJEDKCLRARDRTIX-NRZPDWEWSA-N
XLogP20.77
TPSA315.16 Ų
H-Bond Donors16
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002148.19
LogP ≤ 520.77
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-(1H-benzimidazol-2-yl)-5-(1H-indol-4-yl)-1H-indazole;3-(1H-benzimidazol-2-yl)-5-iodo-1-methylindazole;[4-[3-(1H-benzimidazol-2-yl)-1-methylindazol-5-yl]indol-1-yl]sulfanylmethyl-deuterio-tritioborane;4-bromo-1H-indole;4-bromo-1-tritioindole;deuterio(methyl)borinothioic acid;[deuterio(tritio)boranyl]methyl thiohypochlorite;bis((1-tritioindol-4-yl)boronic acid) with MolForge

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Related Compounds

3-(1H-benzimidazol-2-yl)-1-methyl-5-(4-methyl-5-pyridin-3-yl-3-pyridinyl)indazole;3-(1H-benzimidazol-2-yl)-5-(4-methyl-5-pyridin-3-yl-3-pyridinyl)-1H-indazole;3-(1H-benzimidazol-2-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;bis(3-bromo-4-methyl-5-pyridin-3-ylpyridine);3,5-dibromo-4-methylpyridine;pyridin-3-ylboronic acid
CID 157737998
2-[[3-(1H-benzimidazol-2-yl)-5-[1-[tert-butyl(dimethyl)silyl]indol-4-yl]indazol-1-yl]methoxy]ethyl-trimethylsilane;3-(1H-benzimidazol-2-yl)-5-(1H-indol-4-yl)-1H-indazole;2-[[3-(1H-benzimidazol-2-yl)-5-iodoindazol-1-yl]methoxy]ethyl-trimethylsilane;4-bromo-1H-indole;(4-bromoindol-1-yl)-tert-butyl-dimethylsilane;tert-butyl-chloro-dimethylsilane;bis([1-[tert-butyl(dimethyl)silyl]indol-4-yl]boronic acid)
CID 158239834
4-[3-(1H-benzimidazol-2-yl)-1H-indazol-5-yl]isoquinoline;3-(1H-benzimidazol-2-yl)-5-iodo-1-methylindazole;4-[3-(1H-benzimidazol-2-yl)-1-methylindazol-5-yl]isoquinoline;3-(1H-benzimidazol-2-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4-bromoisoquinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158363499
2-[[3-(1H-benzimidazol-2-yl)-5-[1-[tert-butyl(dimethyl)silyl]indol-4-yl]indazol-1-yl]methoxy]ethyl-trimethylsilane;3-(1H-benzimidazol-2-yl)-5-(1H-indol-4-yl)-1H-indazole;4-bromo-1H-indole;(4-bromoindol-1-yl)-tert-butyl-dimethylsilane;bis([1-[tert-butyl(dimethyl)silyl]indol-4-yl]boronic acid);chloromethane;2-[[5-iodo-3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]indazol-1-yl]methoxy]ethyl-trimethylsilane
CID 158730445
2-[[3-(1H-benzimidazol-2-yl)-5-[1-[tert-butyl(dimethyl)silyl]indol-4-yl]indazol-1-yl]methoxy]ethyl-trimethylsilane;2-[[3-(1H-benzimidazol-2-yl)-5-iodoindazol-1-yl]methoxy]ethyl-trimethylsilane;4-bromo-1H-indole;(4-bromoindol-1-yl)-tert-butyl-dimethylsilane;tert-butyl-chloro-dimethylsilane;bis([1-[tert-butyl(dimethyl)silyl]indol-4-yl]boronic acid)
CID 160790146
2-[[3-(1H-benzimidazol-2-yl)-5-[1-[tert-butyl(dimethyl)silyl]indol-4-yl]indazol-1-yl]methoxy]ethyl-trimethylsilane;3-(1H-benzimidazol-2-yl)-5-(1H-indol-4-yl)-1H-indazole;2-[[3-(1H-benzimidazol-2-yl)-5-iodoindazol-1-yl]methoxy]ethyl-trimethylsilane;4-bromo-1H-indole;(4-bromoindol-1-yl)-tert-butyl-dimethylsilane;tert-butyl-chloro-dimethylsilane;bis([1-[tert-butyl(dimethyl)silyl]indol-4-yl]boronic acid);methane
CID 160936513
4-bromo-6-butyl-1H-benzimidazole;4-bromo-6-butyl-2H-benzotriazole;4-bromo-6-butyl-1,3-dihydrobenzimidazol-2-one;4-bromo-1-butylindazole;5-butyl-7-iodo-1H-indazole
CID 161659303
3-(1H-benzimidazol-2-yl)-1-methyl-5-(4-methyl-5-pyridin-4-yl-3-pyridinyl)indazole;3-(1H-benzimidazol-2-yl)-5-(4-methyl-5-pyridin-4-yl-3-pyridinyl)-1H-indazole;3-(1H-benzimidazol-2-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;bis(3-bromo-4-methyl-5-pyridin-4-ylpyridine);3,5-dibromo-4-methylpyridine;pyridin-4-ylboronic acid
CID 162041057

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-5-(1H-indol-4-yl)-1H-indazole;3-(1H-benzimidazol-2-yl)-5-iodo-1-methylindazole;[4-[3-(1H-benzimidazol-2-yl)-1-methylindazol-5-yl]indol-1-yl]sulfanylmethyl-deuterio-tritioborane;4-bromo-1H-indole;4-bromo-1-tritioindole;deuterio(methyl)borinothioic acid;[deuterio(tritio)boranyl]methyl thiohypochlorite;bis((1-tritioindol-4-yl)boronic acid)?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-5-(1H-indol-4-yl)-1H-indazole;3-(1H-benzimidazol-2-yl)-5-iodo-1-methylindazole;[4-[3-(1H-benzimidazol-2-yl)-1-methylindazol-5-yl]indol-1-yl]sulfanylmethyl-deuterio-tritioborane;4-bromo-1H-indole;4-bromo-1-tritioindole;deuterio(methyl)borinothioic acid;[deuterio(tritio)boranyl]methyl thiohypochlorite;bis((1-tritioindol-4-yl)boronic acid) (CID 158890290) is 3-(1H-benzimidazol-2-yl)-5-(1H-indol-4-yl)-1H-indazole;3-(1H-benzimidazol-2-yl)-5-iodo-1-methylindazole;[4-[3-(1H-benzimidazol-2-yl)-1-methylindazol-5-yl]indol-1-yl]sulfanylmethyl-deuterio-tritioborane;4-bromo-1H-indole;4-bromo-1-tritioindole;deuterio(methyl)borinothioic acid;[deuterio(tritio)boranyl]methyl thiohypochlorite;bis((1-tritioindol-4-yl)boronic acid).
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-5-(1H-indol-4-yl)-1H-indazole;3-(1H-benzimidazol-2-yl)-5-iodo-1-methylindazole;[4-[3-(1H-benzimidazol-2-yl)-1-methylindazol-5-yl]indol-1-yl]sulfanylmethyl-deuterio-tritioborane;4-bromo-1H-indole;4-bromo-1-tritioindole;deuterio(methyl)borinothioic acid;[deuterio(tritio)boranyl]methyl thiohypochlorite;bis((1-tritioindol-4-yl)boronic acid)?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-5-(1H-indol-4-yl)-1H-indazole;3-(1H-benzimidazol-2-yl)-5-iodo-1-methylindazole;[4-[3-(1H-benzimidazol-2-yl)-1-methylindazol-5-yl]indol-1-yl]sulfanylmethyl-deuterio-tritioborane;4-bromo-1H-indole;4-bromo-1-tritioindole;deuterio(methyl)borinothioic acid;[deuterio(tritio)boranyl]methyl thiohypochlorite;bis((1-tritioindol-4-yl)boronic acid) is Brc1cccc2[nH]ccc12.Cn1nc(-c2nc3ccccc3[nH]2)c2cc(I)ccc21.[2H]B(C)S.[2H]B(C)S.[2H]B(C)S.[2H]B([3H])CSCl.[2H]B([3H])CSn1ccc2c(-c3ccc4c(c3)c(-c3nc5ccccc5[nH]3)nn4C)cccc21.[3H]n1ccc2c(B(O)O)cccc21.[3H]n1ccc2c(B(O)O)cccc21.[3H]n1ccc2c(Br)cccc21.c1ccc2[nH]c(-c3n[nH]c4ccc(-c5cccc6[nH]ccc56)cc34)nc2c1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-5-(1H-indol-4-yl)-1H-indazole;3-(1H-benzimidazol-2-yl)-5-iodo-1-methylindazole;[4-[3-(1H-benzimidazol-2-yl)-1-methylindazol-5-yl]indol-1-yl]sulfanylmethyl-deuterio-tritioborane;4-bromo-1H-indole;4-bromo-1-tritioindole;deuterio(methyl)borinothioic acid;[deuterio(tritio)boranyl]methyl thiohypochlorite;bis((1-tritioindol-4-yl)boronic acid)?
The InChIKey is JEDKCLRARDRTIX-NRZPDWEWSA-N. The full InChI is InChI=1S/C24H20BN5S.C22H15N5.C15H11IN4.2C8H8BNO2.2C8H6BrN.CH4BClS.3CH5BS/c1-29-21-10-9-15(16-5-4-8-22-17(16)11-12-30(22)31-14-25)13-18(21)23(28-29)24-26-19-6-2-3-7-20(19)27-24;1-2-6-20-19(5-1)24-22(25-20)21-16-12-13(8-9-18(16)26-27-21)14-4-3-7-17-15(14)10-11-23-17;1-20-13-7-6-9(16)8-10(13)14(19-20)15-17-11-4-2-3-5-12(11)18-15;2*11-9(12)7-2-1-3-8-6(7)4-5-10-8;2*9-7-2-1-3-8-6(7)4-5-10-8;2-1-4-3;3*1-2-3/h2-13H,14,25H2,1H3,(H,26,27);1-12,23H,(H,24,25)(H,26,27);2-8H,1H3,(H,17,18);2*1-5,10-12H;2*1-5,10H;1-2H2;3*2-3H,1H3/i25TD;;;;;;;2TD;3*2D/hT3.
What are the key properties of 3-(1H-benzimidazol-2-yl)-5-(1H-indol-4-yl)-1H-indazole;3-(1H-benzimidazol-2-yl)-5-iodo-1-methylindazole;[4-[3-(1H-benzimidazol-2-yl)-1-methylindazol-5-yl]indol-1-yl]sulfanylmethyl-deuterio-tritioborane;4-bromo-1H-indole;4-bromo-1-tritioindole;deuterio(methyl)borinothioic acid;[deuterio(tritio)boranyl]methyl thiohypochlorite;bis((1-tritioindol-4-yl)boronic acid)?
3-(1H-benzimidazol-2-yl)-5-(1H-indol-4-yl)-1H-indazole;3-(1H-benzimidazol-2-yl)-5-iodo-1-methylindazole;[4-[3-(1H-benzimidazol-2-yl)-1-methylindazol-5-yl]indol-1-yl]sulfanylmethyl-deuterio-tritioborane;4-bromo-1H-indole;4-bromo-1-tritioindole;deuterio(methyl)borinothioic acid;[deuterio(tritio)boranyl]methyl thiohypochlorite;bis((1-tritioindol-4-yl)boronic acid) has a molecular weight of 2148.19 g/mol, XLogP of 20.77, 12 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-5-(1H-indol-4-yl)-1H-indazole;3-(1H-benzimidazol-2-yl)-5-iodo-1-methylindazole;[4-[3-(1H-benzimidazol-2-yl)-1-methylindazol-5-yl]indol-1-yl]sulfanylmethyl-deuterio-tritioborane;4-bromo-1H-indole;4-bromo-1-tritioindole;deuterio(methyl)borinothioic acid;[deuterio(tritio)boranyl]methyl thiohypochlorite;bis((1-tritioindol-4-yl)boronic acid) is sourced from PubChem (CID 158890290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).