5-iodo-1-methyl-3-phenylindazole;methane;1-methyl-3-phenyl-5-pyridin-4-ylindazole;molecular hydrogen;3-phenyl-5-pyridin-3-yl-1H-indazole;pyridin-3-ylboronic acid

C58H55BIN9O2 — CID 159939115

IUPAC5-iodo-1-methyl-3-phenylindazole;methane;1-methyl-3-phenyl-5-pyridin-4-ylindazole;molecular hydrogen;3-phenyl-5-pyridin-3-yl-1H-indazole;pyridin-3-ylboronic acid
SMILESC.C.Cn1nc(-c2ccccc2)c2cc(-c3ccncc3)ccc21.Cn1nc(-c2ccccc2)c2cc(I)ccc21.OB(O)c1cccnc1.[H][H].c1ccc(-c2n[nH]c3ccc(-c4cccnc4)cc23)cc1
InChIInChI=1S/C19H15N3.C18H13N3.C14H11IN2.C5H6BNO2.2CH4.H2/c1-22-18-8-7-16(14-9-11-20-12-10-14)13-17(18)19(21-22)15-5-3-2-4-6-15;1-2-5-13(6-3-1)18-16-11-14(8-9-17(16)20-21-18)15-7-4-10-19-12-15;1-17-13-8-7-11(15)9-12(13)14(16-17)10-5-3-2-4-6-10;8-6(9)5-2-1-3-7-4-5;;;/h2-13H,1H3;1-12H,(H,20,21);2-9H,1H3;1-4,8-9H;2*1H4;1H
InChIKeyOAQJYCMFXOVPMH-UHFFFAOYSA-N
MW1047.86 g/mol
LogP12.72
Rot. Bonds6

About 5-iodo-1-methyl-3-phenylindazole;methane;1-methyl-3-phenyl-5-pyridin-4-ylindazole;molecular hydrogen;3-phenyl-5-pyridin-3-yl-1H-indazole;pyridin-3-ylboronic acid

5-iodo-1-methyl-3-phenylindazole;methane;1-methyl-3-phenyl-5-pyridin-4-ylindazole;molecular hydrogen;3-phenyl-5-pyridin-3-yl-1H-indazole;pyridin-3-ylboronic acid (PubChem CID 159939115) has the molecular formula C58H55BIN9O2 and a molecular weight of 1047.86 g/mol. Its IUPAC name is 5-iodo-1-methyl-3-phenylindazole;methane;1-methyl-3-phenyl-5-pyridin-4-ylindazole;molecular hydrogen;3-phenyl-5-pyridin-3-yl-1H-indazole;pyridin-3-ylboronic acid.

Molecular Properties

Compound Name5-iodo-1-methyl-3-phenylindazole;methane;1-methyl-3-phenyl-5-pyridin-4-ylindazole;molecular hydrogen;3-phenyl-5-pyridin-3-yl-1H-indazole;pyridin-3-ylboronic acid
PubChem CID159939115
Molecular FormulaC58H55BIN9O2
Molecular Weight1047.86 g/mol
Exact Mass1047.36
IUPAC Name5-iodo-1-methyl-3-phenylindazole;methane;1-methyl-3-phenyl-5-pyridin-4-ylindazole;molecular hydrogen;3-phenyl-5-pyridin-3-yl-1H-indazole;pyridin-3-ylboronic acid
SMILESC.C.Cn1nc(-c2ccccc2)c2cc(-c3ccncc3)ccc21.Cn1nc(-c2ccccc2)c2cc(I)ccc21.OB(O)c1cccnc1.[H][H].c1ccc(-c2n[nH]c3ccc(-c4cccnc4)cc23)cc1
InChIInChI=1S/C19H15N3.C18H13N3.C14H11IN2.C5H6BNO2.2CH4.H2/c1-22-18-8-7-16(14-9-11-20-12-10-14)13-17(18)19(21-22)15-5-3-2-4-6-15;1-2-5-13(6-3-1)18-16-11-14(8-9-17(16)20-21-18)15-7-4-10-19-12-15;1-17-13-8-7-11(15)9-12(13)14(16-17)10-5-3-2-4-6-10;8-6(9)5-2-1-3-7-4-5;;;/h2-13H,1H3;1-12H,(H,20,21);2-9H,1H3;1-4,8-9H;2*1H4;1H
InChIKeyOAQJYCMFXOVPMH-UHFFFAOYSA-N
XLogP12.72
TPSA143.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.86
LogP ≤ 512.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]pyridin-4-amine
CID 118959991
4-pyridin-3-yl-2-(5-pyridin-3-yl-1H-indazol-3-yl)-1H-pyrrolo[2,3-c]pyridine
CID 137116773
3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
CID 137034241
3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
CID 137087962
5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazole
CID 137088328
5-[3-(4-pyridin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine
CID 137114111
N,N-dimethyl-1-[5-[3-(4-piperidin-1-yl-1H-indol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methanamine
CID 137115225
3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
CID 137115499
5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine
CID 137115921
N,N-dimethyl-1-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methanamine
CID 137115966
2-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-4-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridine
CID 137116552
N-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
CID 137117041

Frequently Asked Questions

What is the IUPAC name of 5-iodo-1-methyl-3-phenylindazole;methane;1-methyl-3-phenyl-5-pyridin-4-ylindazole;molecular hydrogen;3-phenyl-5-pyridin-3-yl-1H-indazole;pyridin-3-ylboronic acid?
The IUPAC name of 5-iodo-1-methyl-3-phenylindazole;methane;1-methyl-3-phenyl-5-pyridin-4-ylindazole;molecular hydrogen;3-phenyl-5-pyridin-3-yl-1H-indazole;pyridin-3-ylboronic acid (CID 159939115) is 5-iodo-1-methyl-3-phenylindazole;methane;1-methyl-3-phenyl-5-pyridin-4-ylindazole;molecular hydrogen;3-phenyl-5-pyridin-3-yl-1H-indazole;pyridin-3-ylboronic acid.
What is the SMILES notation for 5-iodo-1-methyl-3-phenylindazole;methane;1-methyl-3-phenyl-5-pyridin-4-ylindazole;molecular hydrogen;3-phenyl-5-pyridin-3-yl-1H-indazole;pyridin-3-ylboronic acid?
The canonical SMILES for 5-iodo-1-methyl-3-phenylindazole;methane;1-methyl-3-phenyl-5-pyridin-4-ylindazole;molecular hydrogen;3-phenyl-5-pyridin-3-yl-1H-indazole;pyridin-3-ylboronic acid is C.C.Cn1nc(-c2ccccc2)c2cc(-c3ccncc3)ccc21.Cn1nc(-c2ccccc2)c2cc(I)ccc21.OB(O)c1cccnc1.[H][H].c1ccc(-c2n[nH]c3ccc(-c4cccnc4)cc23)cc1.
What is the InChIKey of 5-iodo-1-methyl-3-phenylindazole;methane;1-methyl-3-phenyl-5-pyridin-4-ylindazole;molecular hydrogen;3-phenyl-5-pyridin-3-yl-1H-indazole;pyridin-3-ylboronic acid?
The InChIKey is OAQJYCMFXOVPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3.C18H13N3.C14H11IN2.C5H6BNO2.2CH4.H2/c1-22-18-8-7-16(14-9-11-20-12-10-14)13-17(18)19(21-22)15-5-3-2-4-6-15;1-2-5-13(6-3-1)18-16-11-14(8-9-17(16)20-21-18)15-7-4-10-19-12-15;1-17-13-8-7-11(15)9-12(13)14(16-17)10-5-3-2-4-6-10;8-6(9)5-2-1-3-7-4-5;;;/h2-13H,1H3;1-12H,(H,20,21);2-9H,1H3;1-4,8-9H;2*1H4;1H.
What are the key properties of 5-iodo-1-methyl-3-phenylindazole;methane;1-methyl-3-phenyl-5-pyridin-4-ylindazole;molecular hydrogen;3-phenyl-5-pyridin-3-yl-1H-indazole;pyridin-3-ylboronic acid?
5-iodo-1-methyl-3-phenylindazole;methane;1-methyl-3-phenyl-5-pyridin-4-ylindazole;molecular hydrogen;3-phenyl-5-pyridin-3-yl-1H-indazole;pyridin-3-ylboronic acid has a molecular weight of 1047.86 g/mol, XLogP of 12.72, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-1-methyl-3-phenylindazole;methane;1-methyl-3-phenyl-5-pyridin-4-ylindazole;molecular hydrogen;3-phenyl-5-pyridin-3-yl-1H-indazole;pyridin-3-ylboronic acid is sourced from PubChem (CID 159939115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).