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

C104H96B3BrIN19O6 — CID 158363499

IUPAC4-[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
SMILESBrc1cncc2ccccc12.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cn1nc(-c2nc3ccccc3[nH]2)c2cc(-c3cncc4ccccc34)ccc21.Cn1nc(-c2nc3ccccc3[nH]2)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.Cn1nc(-c2nc3ccccc3[nH]2)c2cc(I)ccc21.c1ccc2c(-c3ccc4[nH]nc(-c5nc6ccccc6[nH]5)c4c3)cncc2c1
InChIInChI=1S/C24H17N5.C23H15N5.C21H23BN4O2.C15H11IN4.C12H24B2O4.C9H6BrN/c1-29-22-11-10-15(19-14-25-13-16-6-2-3-7-17(16)19)12-18(22)23(28-29)24-26-20-8-4-5-9-21(20)27-24;1-2-6-16-15(5-1)12-24-13-18(16)14-9-10-19-17(11-14)22(28-27-19)23-25-20-7-3-4-8-21(20)26-23;1-20(2)21(3,4)28-22(27-20)13-10-11-17-14(12-13)18(25-26(17)5)19-23-15-8-6-7-9-16(15)24-19;1-20-13-7-6-9(16)8-10(13)14(19-20)15-17-11-4-2-3-5-12(11)18-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;10-9-6-11-5-7-3-1-2-4-8(7)9/h2-14H,1H3,(H,26,27);1-13H,(H,25,26)(H,27,28);6-12H,1-5H3,(H,23,24);2-8H,1H3,(H,17,18);1-8H3;1-6H
InChIKeyGTTDNBMKDYGVDH-UHFFFAOYSA-N
MW1947.28 g/mol
LogP23.04
Rot. Bonds8

About 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

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 (PubChem CID 158363499) has the molecular formula C104H96B3BrIN19O6 and a molecular weight of 1947.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID158363499
Molecular FormulaC104H96B3BrIN19O6
Molecular Weight1947.28 g/mol
Exact Mass1945.63
IUPAC Name4-[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
SMILESBrc1cncc2ccccc12.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cn1nc(-c2nc3ccccc3[nH]2)c2cc(-c3cncc4ccccc34)ccc21.Cn1nc(-c2nc3ccccc3[nH]2)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.Cn1nc(-c2nc3ccccc3[nH]2)c2cc(I)ccc21.c1ccc2c(-c3ccc4[nH]nc(-c5nc6ccccc6[nH]5)c4c3)cncc2c1
InChIInChI=1S/C24H17N5.C23H15N5.C21H23BN4O2.C15H11IN4.C12H24B2O4.C9H6BrN/c1-29-22-11-10-15(19-14-25-13-16-6-2-3-7-17(16)19)12-18(22)23(28-29)24-26-20-8-4-5-9-21(20)27-24;1-2-6-16-15(5-1)12-24-13-18(16)14-9-10-19-17(11-14)22(28-27-19)23-25-20-7-3-4-8-21(20)26-23;1-20(2)21(3,4)28-22(27-20)13-10-11-17-14(12-13)18(25-26(17)5)19-23-15-8-6-7-9-16(15)24-19;1-20-13-7-6-9(16)8-10(13)14(19-20)15-17-11-4-2-3-5-12(11)18-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;10-9-6-11-5-7-3-1-2-4-8(7)9/h2-14H,1H3,(H,26,27);1-13H,(H,25,26)(H,27,28);6-12H,1-5H3,(H,23,24);2-8H,1H3,(H,17,18);1-8H3;1-6H
InChIKeyGTTDNBMKDYGVDH-UHFFFAOYSA-N
XLogP23.04
TPSA290.91 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001947.28
LogP ≤ 523.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-[[5-[3-[4-[2-[[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-3-(4-phenyl-1H-benzimidazol-2-yl)indazol-1-yl]methyl]phenyl]-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-4-methyl-3-pyridinyl]methyl]ethanamine
CID 137297514
CID 157121234
CID 157121234
3,20,24,27,28,33-Hexazaheptacyclo[21.5.2.12,5.110,14.118,22.04,9.026,29]tritriaconta-1(28),2,4(9),5,7,10,12,14(32),18(31),19,21,23,25,29-tetradecaene;3,20,27,28,30,33-hexazaheptacyclo[21.5.2.12,5.110,14.118,22.04,9.026,29]tritriaconta-1(28),2,4(9),5,7,10,12,14(32),18(31),19,21,23(30),24,26(29)-tetradecaene;19-methyl-3,16,19,20,27,28,32-heptazaheptacyclo[21.5.2.12,5.110,14.04,9.018,22.026,29]dotriaconta-1(28),2,4(9),5,7,10,12,14(31),18(22),20,23(30),24,26(29)-tridecaene;19-methyl-3,8,16,19,20,27,28,32-octazaheptacyclo[21.5.2.12,5.110,14.04,9.018,22.026,29]dotriaconta-1(28),2,4,6,8,10,12,14(31),18(22),20,23(30),24,26(29)-tridecaene
CID 157206457
CID 157447361
CID 157447361
3-(1H-benzimidazol-2-yl)-5-(4-ethyl-5-pyridin-4-yl-3-pyridinyl)-1H-indazole;2-[[3-(1H-benzimidazol-2-yl)-5-(4-ethyl-5-pyridin-4-yl-3-pyridinyl)indazol-1-yl]methoxy]ethyl-trimethylsilane;2-[[3-(1H-benzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane;bis(3-bromo-4-ethyl-5-pyridin-4-ylpyridine);3,5-dibromo-4-ethylpyridine;3,5-dibromopyridine;pyridin-4-ylboronic acid
CID 157585836
tert-butyl N-[(4-amino-7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[[4-amino-1-ethyl-7-(2H-pyrrol-3-yl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate;1-ethyl-2-(ethylaminomethyl)-7-(2H-pyrrol-3-yl)imidazo[4,5-c]quinolin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 157615989
1-[2-(5-isoquinolin-4-yl-1H-indazol-3-yl)-1H-benzimidazol-4-yl]-N,N-dimethylmethanamine;1-[2-(5-isoquinolin-4-yl-1H-indazol-3-yl)-1H-benzimidazol-4-yl]-N-methylmethanamine;4-[3-[4-(2-pyrrolidin-1-ylethyl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]isoquinoline;4-[3-[4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]isoquinoline
CID 157674223
bis(6-propan-2-yl-1H-benzimidazole);5-propan-2-yl-1H-indazole;bis(6-propan-2-yl-1H-indazole);5-propan-2-yl-1H-isoindole;6-propan-2-ylisoquinoline;7-propan-2-ylisoquinoline;2-propan-2-ylquinazoline;6-propan-2-ylquinazoline;7-propan-2-ylquinazoline;2-propan-2-ylquinoline;6-propan-2-ylquinoline;7-propan-2-ylquinoline
CID 157703252
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
3-(1H-benzimidazol-2-yl)-5-(4-chloro-3-pyridinyl)-1H-indazole;2-[[3-(1H-benzimidazol-2-yl)-5-(4-chloro-3-pyridinyl)indazol-1-yl]methoxy]ethyl-trimethylsilane;4-chloro-3-iodopyridine;trimethyl-[2-[[3-(4-methyl-2,3-dihydro-1H-inden-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methoxy]ethyl]silane
CID 157893509
4-propan-2-yl-1H-benzimidazole;4-propan-2-yl-2H-benzotriazole;4-propan-2-yl-1H-indazole;7-propan-2-yl-1H-indazole;4-propan-2-yl-1H-indole;1-propan-2-ylisoquinoline;2-propan-2-ylpyridine;4-propan-2-ylpyridine
CID 157946941
3-(1H-benzimidazol-2-yl)-5-(4-methyl-5-pyridin-4-yl-3-pyridinyl)-1H-indazole;2-[[3-(1H-benzimidazol-2-yl)-5-(4-methyl-5-pyridin-4-yl-3-pyridinyl)indazol-1-yl]methoxy]ethyl-trimethylsilane;2-[[3-(1H-benzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane;bis(3-bromo-4-methyl-5-pyridin-4-ylpyridine);3,5-dibromo-4-methylpyridine;pyridin-4-ylboronic acid
CID 157960391

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Brc1cncc2ccccc12.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cn1nc(-c2nc3ccccc3[nH]2)c2cc(-c3cncc4ccccc34)ccc21.Cn1nc(-c2nc3ccccc3[nH]2)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.Cn1nc(-c2nc3ccccc3[nH]2)c2cc(I)ccc21.c1ccc2c(-c3ccc4[nH]nc(-c5nc6ccccc6[nH]5)c4c3)cncc2c1.
What is the InChIKey of 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?
The InChIKey is GTTDNBMKDYGVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5.C23H15N5.C21H23BN4O2.C15H11IN4.C12H24B2O4.C9H6BrN/c1-29-22-11-10-15(19-14-25-13-16-6-2-3-7-17(16)19)12-18(22)23(28-29)24-26-20-8-4-5-9-21(20)27-24;1-2-6-16-15(5-1)12-24-13-18(16)14-9-10-19-17(11-14)22(28-27-19)23-25-20-7-3-4-8-21(20)26-23;1-20(2)21(3,4)28-22(27-20)13-10-11-17-14(12-13)18(25-26(17)5)19-23-15-8-6-7-9-16(15)24-19;1-20-13-7-6-9(16)8-10(13)14(19-20)15-17-11-4-2-3-5-12(11)18-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;10-9-6-11-5-7-3-1-2-4-8(7)9/h2-14H,1H3,(H,26,27);1-13H,(H,25,26)(H,27,28);6-12H,1-5H3,(H,23,24);2-8H,1H3,(H,17,18);1-8H3;1-6H.
What are the key properties of 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?
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 has a molecular weight of 1947.28 g/mol, XLogP of 23.04, 8 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158363499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).