2,3-diaminophenol;2-[5-(3-hydroxy-2-methylphenyl)-1H-indazol-3-yl]-1H-benzimidazol-4-ol;5-iodo-1-(2-trimethylsilylethoxymethyl)indazole-3-carbaldehyde;2-[5-iodo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-ol;2-[5-(3-methoxy-2-methylphenyl)-1H-indazol-3-yl]-1H-benzimidazol-4-ol;2-[5-(3-methoxy-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-ol;pyridine;hydrochloride

C116H122ClI2N21O12Si3 — CID 159191845

IUPAC2,3-diaminophenol;2-[5-(3-hydroxy-2-methylphenyl)-1H-indazol-3-yl]-1H-benzimidazol-4-ol;5-iodo-1-(2-trimethylsilylethoxymethyl)indazole-3-carbaldehyde;2-[5-iodo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-ol;2-[5-(3-methoxy-2-methylphenyl)-1H-indazol-3-yl]-1H-benzimidazol-4-ol;2-[5-(3-methoxy-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-ol;pyridine;hydrochloride
SMILESCOc1cccc(-c2ccc3[nH]nc(-c4nc5c(O)cccc5[nH]4)c3c2)c1C.COc1cccc(-c2ccc3c(c2)c(-c2nc4c(O)cccc4[nH]2)nn3COCC[Si](C)(C)C)c1C.C[Si](C)(C)CCOCn1nc(-c2nc3c(O)cccc3[nH]2)c2cc(I)ccc21.C[Si](C)(C)CCOCn1nc(C=O)c2cc(I)ccc21.Cc1c(O)cccc1-c1ccc2[nH]nc(-c3nc4c(O)cccc4[nH]3)c2c1.Cl.Nc1cccc(O)c1N.c1ccncc1
InChIInChI=1S/C28H32N4O3Si.C22H18N4O2.C21H16N4O2.C20H23IN4O2Si.C14H19IN2O2Si.C6H8N2O.C5H5N.ClH/c1-18-20(8-6-11-25(18)34-2)19-12-13-23-21(16-19)26(31-32(23)17-35-14-15-36(3,4)5)28-29-22-9-7-10-24(33)27(22)30-28;1-12-14(5-3-8-19(12)28-2)13-9-10-16-15(11-13)20(26-25-16)22-23-17-6-4-7-18(27)21(17)24-22;1-11-13(4-2-6-17(11)26)12-8-9-15-14(10-12)19(25-24-15)21-22-16-5-3-7-18(27)20(16)23-21;1-28(2,3)10-9-27-12-25-16-8-7-13(21)11-14(16)18(24-25)20-22-15-5-4-6-17(26)19(15)23-20;1-20(2,3)7-6-19-10-17-14-5-4-11(15)8-12(14)13(9-18)16-17;7-4-2-1-3-5(9)6(4)8;1-2-4-6-5-3-1;/h6-13,16,33H,14-15,17H2,1-5H3,(H,29,30);3-11,27H,1-2H3,(H,23,24)(H,25,26);2-10,26-27H,1H3,(H,22,23)(H,24,25);4-8,11,26H,9-10,12H2,1-3H3,(H,22,23);4-5,8-9H,6-7,10H2,1-3H3;1-3,9H,7-8H2;1-5H;1H
InChIKeyZOGTZKMFXUDHPM-UHFFFAOYSA-N
MW2375.91 g/mol
LogP26.90
Rot. Bonds25

About 2,3-diaminophenol;2-[5-(3-hydroxy-2-methylphenyl)-1H-indazol-3-yl]-1H-benzimidazol-4-ol;5-iodo-1-(2-trimethylsilylethoxymethyl)indazole-3-carbaldehyde;2-[5-iodo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-ol;2-[5-(3-methoxy-2-methylphenyl)-1H-indazol-3-yl]-1H-benzimidazol-4-ol;2-[5-(3-methoxy-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-ol;pyridine;hydrochloride

2,3-diaminophenol;2-[5-(3-hydroxy-2-methylphenyl)-1H-indazol-3-yl]-1H-benzimidazol-4-ol;5-iodo-1-(2-trimethylsilylethoxymethyl)indazole-3-carbaldehyde;2-[5-iodo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-ol;2-[5-(3-methoxy-2-methylphenyl)-1H-indazol-3-yl]-1H-benzimidazol-4-ol;2-[5-(3-methoxy-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-ol;pyridine;hydrochloride (PubChem CID 159191845) has the molecular formula C116H122ClI2N21O12Si3 and a molecular weight of 2375.91 g/mol. Its IUPAC name is 2,3-diaminophenol;2-[5-(3-hydroxy-2-methylphenyl)-1H-indazol-3-yl]-1H-benzimidazol-4-ol;5-iodo-1-(2-trimethylsilylethoxymethyl)indazole-3-carbaldehyde;2-[5-iodo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-ol;2-[5-(3-methoxy-2-methylphenyl)-1H-indazol-3-yl]-1H-benzimidazol-4-ol;2-[5-(3-methoxy-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-ol;pyridine;hydrochloride.

Molecular Properties

Compound Name2,3-diaminophenol;2-[5-(3-hydroxy-2-methylphenyl)-1H-indazol-3-yl]-1H-benzimidazol-4-ol;5-iodo-1-(2-trimethylsilylethoxymethyl)indazole-3-carbaldehyde;2-[5-iodo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-ol;2-[5-(3-methoxy-2-methylphenyl)-1H-indazol-3-yl]-1H-benzimidazol-4-ol;2-[5-(3-methoxy-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-ol;pyridine;hydrochloride
PubChem CID159191845
Molecular FormulaC116H122ClI2N21O12Si3
Molecular Weight2375.91 g/mol
Exact Mass2373.67
IUPAC Name2,3-diaminophenol;2-[5-(3-hydroxy-2-methylphenyl)-1H-indazol-3-yl]-1H-benzimidazol-4-ol;5-iodo-1-(2-trimethylsilylethoxymethyl)indazole-3-carbaldehyde;2-[5-iodo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-ol;2-[5-(3-methoxy-2-methylphenyl)-1H-indazol-3-yl]-1H-benzimidazol-4-ol;2-[5-(3-methoxy-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-ol;pyridine;hydrochloride
SMILESCOc1cccc(-c2ccc3[nH]nc(-c4nc5c(O)cccc5[nH]4)c3c2)c1C.COc1cccc(-c2ccc3c(c2)c(-c2nc4c(O)cccc4[nH]2)nn3COCC[Si](C)(C)C)c1C.C[Si](C)(C)CCOCn1nc(-c2nc3c(O)cccc3[nH]2)c2cc(I)ccc21.C[Si](C)(C)CCOCn1nc(C=O)c2cc(I)ccc21.Cc1c(O)cccc1-c1ccc2[nH]nc(-c3nc4c(O)cccc4[nH]3)c2c1.Cl.Nc1cccc(O)c1N.c1ccncc1
InChIInChI=1S/C28H32N4O3Si.C22H18N4O2.C21H16N4O2.C20H23IN4O2Si.C14H19IN2O2Si.C6H8N2O.C5H5N.ClH/c1-18-20(8-6-11-25(18)34-2)19-12-13-23-21(16-19)26(31-32(23)17-35-14-15-36(3,4)5)28-29-22-9-7-10-24(33)27(22)30-28;1-12-14(5-3-8-19(12)28-2)13-9-10-16-15(11-13)20(26-25-16)22-23-17-6-4-7-18(27)21(17)24-22;1-11-13(4-2-6-17(11)26)12-8-9-15-14(10-12)19(25-24-15)21-22-16-5-3-7-18(27)20(16)23-21;1-28(2,3)10-9-27-12-25-16-8-7-13(21)11-14(16)18(24-25)20-22-15-5-4-6-17(26)19(15)23-20;1-20(2,3)7-6-19-10-17-14-5-4-11(15)8-12(14)13(9-18)16-17;7-4-2-1-3-5(9)6(4)8;1-2-4-6-5-3-1;/h6-13,16,33H,14-15,17H2,1-5H3,(H,29,30);3-11,27H,1-2H3,(H,23,24)(H,25,26);2-10,26-27H,1H3,(H,22,23)(H,24,25);4-8,11,26H,9-10,12H2,1-3H3,(H,22,23);4-5,8-9H,6-7,10H2,1-3H3;1-3,9H,7-8H2;1-5H;1H
InChIKeyZOGTZKMFXUDHPM-UHFFFAOYSA-N
XLogP26.90
TPSA475.07 Ų
H-Bond Donors14
H-Bond Acceptors27
Rotatable Bonds25
Heavy Atoms155
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002375.91
LogP ≤ 526.90
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2,3-diaminophenol;2-[5-(3-hydroxy-2-methylphenyl)-1H-indazol-3-yl]-1H-benzimidazol-4-ol;5-iodo-1-(2-trimethylsilylethoxymethyl)indazole-3-carbaldehyde;2-[5-iodo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-ol;2-[5-(3-methoxy-2-methylphenyl)-1H-indazol-3-yl]-1H-benzimidazol-4-ol;2-[5-(3-methoxy-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-ol;pyridine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3-diaminophenol;2-[5-(3-hydroxy-2-methylphenyl)-1H-indazol-3-yl]-1H-benzimidazol-4-ol;5-iodo-1-(2-trimethylsilylethoxymethyl)indazole-3-carbaldehyde;2-[5-iodo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-ol;2-[5-(3-methoxy-2-methylphenyl)-1H-indazol-3-yl]-1H-benzimidazol-4-ol;2-[5-(3-methoxy-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-ol;pyridine;hydrochloride?
The IUPAC name of 2,3-diaminophenol;2-[5-(3-hydroxy-2-methylphenyl)-1H-indazol-3-yl]-1H-benzimidazol-4-ol;5-iodo-1-(2-trimethylsilylethoxymethyl)indazole-3-carbaldehyde;2-[5-iodo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-ol;2-[5-(3-methoxy-2-methylphenyl)-1H-indazol-3-yl]-1H-benzimidazol-4-ol;2-[5-(3-methoxy-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-ol;pyridine;hydrochloride (CID 159191845) is 2,3-diaminophenol;2-[5-(3-hydroxy-2-methylphenyl)-1H-indazol-3-yl]-1H-benzimidazol-4-ol;5-iodo-1-(2-trimethylsilylethoxymethyl)indazole-3-carbaldehyde;2-[5-iodo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-ol;2-[5-(3-methoxy-2-methylphenyl)-1H-indazol-3-yl]-1H-benzimidazol-4-ol;2-[5-(3-methoxy-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-ol;pyridine;hydrochloride.
What is the SMILES notation for 2,3-diaminophenol;2-[5-(3-hydroxy-2-methylphenyl)-1H-indazol-3-yl]-1H-benzimidazol-4-ol;5-iodo-1-(2-trimethylsilylethoxymethyl)indazole-3-carbaldehyde;2-[5-iodo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-ol;2-[5-(3-methoxy-2-methylphenyl)-1H-indazol-3-yl]-1H-benzimidazol-4-ol;2-[5-(3-methoxy-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-ol;pyridine;hydrochloride?
The canonical SMILES for 2,3-diaminophenol;2-[5-(3-hydroxy-2-methylphenyl)-1H-indazol-3-yl]-1H-benzimidazol-4-ol;5-iodo-1-(2-trimethylsilylethoxymethyl)indazole-3-carbaldehyde;2-[5-iodo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-ol;2-[5-(3-methoxy-2-methylphenyl)-1H-indazol-3-yl]-1H-benzimidazol-4-ol;2-[5-(3-methoxy-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-ol;pyridine;hydrochloride is COc1cccc(-c2ccc3[nH]nc(-c4nc5c(O)cccc5[nH]4)c3c2)c1C.COc1cccc(-c2ccc3c(c2)c(-c2nc4c(O)cccc4[nH]2)nn3COCC[Si](C)(C)C)c1C.C[Si](C)(C)CCOCn1nc(-c2nc3c(O)cccc3[nH]2)c2cc(I)ccc21.C[Si](C)(C)CCOCn1nc(C=O)c2cc(I)ccc21.Cc1c(O)cccc1-c1ccc2[nH]nc(-c3nc4c(O)cccc4[nH]3)c2c1.Cl.Nc1cccc(O)c1N.c1ccncc1.
What is the InChIKey of 2,3-diaminophenol;2-[5-(3-hydroxy-2-methylphenyl)-1H-indazol-3-yl]-1H-benzimidazol-4-ol;5-iodo-1-(2-trimethylsilylethoxymethyl)indazole-3-carbaldehyde;2-[5-iodo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-ol;2-[5-(3-methoxy-2-methylphenyl)-1H-indazol-3-yl]-1H-benzimidazol-4-ol;2-[5-(3-methoxy-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-ol;pyridine;hydrochloride?
The InChIKey is ZOGTZKMFXUDHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3Si.C22H18N4O2.C21H16N4O2.C20H23IN4O2Si.C14H19IN2O2Si.C6H8N2O.C5H5N.ClH/c1-18-20(8-6-11-25(18)34-2)19-12-13-23-21(16-19)26(31-32(23)17-35-14-15-36(3,4)5)28-29-22-9-7-10-24(33)27(22)30-28;1-12-14(5-3-8-19(12)28-2)13-9-10-16-15(11-13)20(26-25-16)22-23-17-6-4-7-18(27)21(17)24-22;1-11-13(4-2-6-17(11)26)12-8-9-15-14(10-12)19(25-24-15)21-22-16-5-3-7-18(27)20(16)23-21;1-28(2,3)10-9-27-12-25-16-8-7-13(21)11-14(16)18(24-25)20-22-15-5-4-6-17(26)19(15)23-20;1-20(2,3)7-6-19-10-17-14-5-4-11(15)8-12(14)13(9-18)16-17;7-4-2-1-3-5(9)6(4)8;1-2-4-6-5-3-1;/h6-13,16,33H,14-15,17H2,1-5H3,(H,29,30);3-11,27H,1-2H3,(H,23,24)(H,25,26);2-10,26-27H,1H3,(H,22,23)(H,24,25);4-8,11,26H,9-10,12H2,1-3H3,(H,22,23);4-5,8-9H,6-7,10H2,1-3H3;1-3,9H,7-8H2;1-5H;1H.
What are the key properties of 2,3-diaminophenol;2-[5-(3-hydroxy-2-methylphenyl)-1H-indazol-3-yl]-1H-benzimidazol-4-ol;5-iodo-1-(2-trimethylsilylethoxymethyl)indazole-3-carbaldehyde;2-[5-iodo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-ol;2-[5-(3-methoxy-2-methylphenyl)-1H-indazol-3-yl]-1H-benzimidazol-4-ol;2-[5-(3-methoxy-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-ol;pyridine;hydrochloride?
2,3-diaminophenol;2-[5-(3-hydroxy-2-methylphenyl)-1H-indazol-3-yl]-1H-benzimidazol-4-ol;5-iodo-1-(2-trimethylsilylethoxymethyl)indazole-3-carbaldehyde;2-[5-iodo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-ol;2-[5-(3-methoxy-2-methylphenyl)-1H-indazol-3-yl]-1H-benzimidazol-4-ol;2-[5-(3-methoxy-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-ol;pyridine;hydrochloride has a molecular weight of 2375.91 g/mol, XLogP of 26.90, 25 rotatable bonds, 14 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diaminophenol;2-[5-(3-hydroxy-2-methylphenyl)-1H-indazol-3-yl]-1H-benzimidazol-4-ol;5-iodo-1-(2-trimethylsilylethoxymethyl)indazole-3-carbaldehyde;2-[5-iodo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-ol;2-[5-(3-methoxy-2-methylphenyl)-1H-indazol-3-yl]-1H-benzimidazol-4-ol;2-[5-(3-methoxy-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-ol;pyridine;hydrochloride is sourced from PubChem (CID 159191845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).