3-[3-(1H-benzimidazol-2-yl)-1H-indazol-5-yl]-2-methylphenol;3-(1H-benzimidazol-2-yl)-5-(3-methoxy-2-methylphenyl)-1H-indazole;molecular hydrogen;pyridin-1-ium;chloride

C48H44ClN9O2 — CID 157278561

IUPAC3-[3-(1H-benzimidazol-2-yl)-1H-indazol-5-yl]-2-methylphenol;3-(1H-benzimidazol-2-yl)-5-(3-methoxy-2-methylphenyl)-1H-indazole;molecular hydrogen;pyridin-1-ium;chloride
SMILESCOc1cccc(-c2ccc3[nH]nc(-c4nc5ccccc5[nH]4)c3c2)c1C.Cc1c(O)cccc1-c1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1.[Cl-].[H][H].[H][H].c1cc[nH+]cc1
InChIInChI=1S/C22H18N4O.C21H16N4O.C5H5N.ClH.2H2/c1-13-15(6-5-9-20(13)27-2)14-10-11-17-16(12-14)21(26-25-17)22-23-18-7-3-4-8-19(18)24-22;1-12-14(5-4-8-19(12)26)13-9-10-16-15(11-13)20(25-24-16)21-22-17-6-2-3-7-18(17)23-21;1-2-4-6-5-3-1;;;/h3-12H,1-2H3,(H,23,24)(H,25,26);2-11,26H,1H3,(H,22,23)(H,24,25);1-5H;3*1H
InChIKeyNFZSYVHPIXKRQS-UHFFFAOYSA-N
MW814.39 g/mol
LogP7.87
Rot. Bonds5

About 3-[3-(1H-benzimidazol-2-yl)-1H-indazol-5-yl]-2-methylphenol;3-(1H-benzimidazol-2-yl)-5-(3-methoxy-2-methylphenyl)-1H-indazole;molecular hydrogen;pyridin-1-ium;chloride

3-[3-(1H-benzimidazol-2-yl)-1H-indazol-5-yl]-2-methylphenol;3-(1H-benzimidazol-2-yl)-5-(3-methoxy-2-methylphenyl)-1H-indazole;molecular hydrogen;pyridin-1-ium;chloride (PubChem CID 157278561) has the molecular formula C48H44ClN9O2 and a molecular weight of 814.39 g/mol. Its IUPAC name is 3-[3-(1H-benzimidazol-2-yl)-1H-indazol-5-yl]-2-methylphenol;3-(1H-benzimidazol-2-yl)-5-(3-methoxy-2-methylphenyl)-1H-indazole;molecular hydrogen;pyridin-1-ium;chloride.

Molecular Properties

Compound Name3-[3-(1H-benzimidazol-2-yl)-1H-indazol-5-yl]-2-methylphenol;3-(1H-benzimidazol-2-yl)-5-(3-methoxy-2-methylphenyl)-1H-indazole;molecular hydrogen;pyridin-1-ium;chloride
PubChem CID157278561
Molecular FormulaC48H44ClN9O2
Molecular Weight814.39 g/mol
Exact Mass813.33
IUPAC Name3-[3-(1H-benzimidazol-2-yl)-1H-indazol-5-yl]-2-methylphenol;3-(1H-benzimidazol-2-yl)-5-(3-methoxy-2-methylphenyl)-1H-indazole;molecular hydrogen;pyridin-1-ium;chloride
SMILESCOc1cccc(-c2ccc3[nH]nc(-c4nc5ccccc5[nH]4)c3c2)c1C.Cc1c(O)cccc1-c1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1.[Cl-].[H][H].[H][H].c1cc[nH+]cc1
InChIInChI=1S/C22H18N4O.C21H16N4O.C5H5N.ClH.2H2/c1-13-15(6-5-9-20(13)27-2)14-10-11-17-16(12-14)21(26-25-17)22-23-18-7-3-4-8-19(18)24-22;1-12-14(5-4-8-19(12)26)13-9-10-16-15(11-13)20(25-24-16)21-22-17-6-2-3-7-18(17)23-21;1-2-4-6-5-3-1;;;/h3-12H,1-2H3,(H,23,24)(H,25,26);2-11,26H,1H3,(H,22,23)(H,24,25);1-5H;3*1H
InChIKeyNFZSYVHPIXKRQS-UHFFFAOYSA-N
XLogP7.87
TPSA158.32 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.39
LogP ≤ 57.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

3-[7-(3-methoxyphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-(1H-pyrazol-4-yl)-1H-pyrazolo[4,3-b]pyridine
CID 137110062
2-[1H-benzimidazol-2-yl-[5-methoxy-6-[4-(1-methylpiperidin-4-yl)phenyl]indazol-2-yl]methyl]-4-fluorophenol
CID 166509759
5-Ethyl-2-fluoro-4-{3-[5-(6-phenoxy-pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl}-phenol
CID 136263979
2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine
CID 136937045
2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
CID 136937058
2-[3-fluoro-5-[2-[5-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine
CID 136937061
2-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine
CID 136937070
N-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine
CID 136937082
5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine
CID 136937083
5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-propan-2-ylpyridin-3-amine
CID 136937088
1-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine
CID 136937089
4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine
CID 136937092

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1H-benzimidazol-2-yl)-1H-indazol-5-yl]-2-methylphenol;3-(1H-benzimidazol-2-yl)-5-(3-methoxy-2-methylphenyl)-1H-indazole;molecular hydrogen;pyridin-1-ium;chloride?
The IUPAC name of 3-[3-(1H-benzimidazol-2-yl)-1H-indazol-5-yl]-2-methylphenol;3-(1H-benzimidazol-2-yl)-5-(3-methoxy-2-methylphenyl)-1H-indazole;molecular hydrogen;pyridin-1-ium;chloride (CID 157278561) is 3-[3-(1H-benzimidazol-2-yl)-1H-indazol-5-yl]-2-methylphenol;3-(1H-benzimidazol-2-yl)-5-(3-methoxy-2-methylphenyl)-1H-indazole;molecular hydrogen;pyridin-1-ium;chloride.
What is the SMILES notation for 3-[3-(1H-benzimidazol-2-yl)-1H-indazol-5-yl]-2-methylphenol;3-(1H-benzimidazol-2-yl)-5-(3-methoxy-2-methylphenyl)-1H-indazole;molecular hydrogen;pyridin-1-ium;chloride?
The canonical SMILES for 3-[3-(1H-benzimidazol-2-yl)-1H-indazol-5-yl]-2-methylphenol;3-(1H-benzimidazol-2-yl)-5-(3-methoxy-2-methylphenyl)-1H-indazole;molecular hydrogen;pyridin-1-ium;chloride is COc1cccc(-c2ccc3[nH]nc(-c4nc5ccccc5[nH]4)c3c2)c1C.Cc1c(O)cccc1-c1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1.[Cl-].[H][H].[H][H].c1cc[nH+]cc1.
What is the InChIKey of 3-[3-(1H-benzimidazol-2-yl)-1H-indazol-5-yl]-2-methylphenol;3-(1H-benzimidazol-2-yl)-5-(3-methoxy-2-methylphenyl)-1H-indazole;molecular hydrogen;pyridin-1-ium;chloride?
The InChIKey is NFZSYVHPIXKRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O.C21H16N4O.C5H5N.ClH.2H2/c1-13-15(6-5-9-20(13)27-2)14-10-11-17-16(12-14)21(26-25-17)22-23-18-7-3-4-8-19(18)24-22;1-12-14(5-4-8-19(12)26)13-9-10-16-15(11-13)20(25-24-16)21-22-17-6-2-3-7-18(17)23-21;1-2-4-6-5-3-1;;;/h3-12H,1-2H3,(H,23,24)(H,25,26);2-11,26H,1H3,(H,22,23)(H,24,25);1-5H;3*1H.
What are the key properties of 3-[3-(1H-benzimidazol-2-yl)-1H-indazol-5-yl]-2-methylphenol;3-(1H-benzimidazol-2-yl)-5-(3-methoxy-2-methylphenyl)-1H-indazole;molecular hydrogen;pyridin-1-ium;chloride?
3-[3-(1H-benzimidazol-2-yl)-1H-indazol-5-yl]-2-methylphenol;3-(1H-benzimidazol-2-yl)-5-(3-methoxy-2-methylphenyl)-1H-indazole;molecular hydrogen;pyridin-1-ium;chloride has a molecular weight of 814.39 g/mol, XLogP of 7.87, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1H-benzimidazol-2-yl)-1H-indazol-5-yl]-2-methylphenol;3-(1H-benzimidazol-2-yl)-5-(3-methoxy-2-methylphenyl)-1H-indazole;molecular hydrogen;pyridin-1-ium;chloride is sourced from PubChem (CID 157278561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).