3-(2-methoxyphenyl)-5-(2-methyl-3H-benzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

C49H47BN6O6S — CID 161125991

IUPAC3-(2-methoxyphenyl)-5-(2-methyl-3H-benzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3ccc4nc(C)[nH]c4c3)cc12.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C27H29BN2O5S.C22H18N4O/c1-18-11-13-20(14-12-18)36(31,32)30-17-23(21-9-7-8-10-24(21)33-6)22-15-19(16-29-25(22)30)28-34-26(2,3)27(4,5)35-28;1-13-25-19-8-7-14(10-20(19)26-13)15-9-17-18(12-24-22(17)23-11-15)16-5-3-4-6-21(16)27-2/h7-17H,1-6H3;3-12H,1-2H3,(H,23,24)(H,25,26)
InChIKeyULOHQSFPJHRSMV-UHFFFAOYSA-N
MW858.83 g/mol
LogP9.65
Rot. Bonds8

About 3-(2-methoxyphenyl)-5-(2-methyl-3H-benzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

3-(2-methoxyphenyl)-5-(2-methyl-3H-benzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (PubChem CID 161125991) has the molecular formula C49H47BN6O6S and a molecular weight of 858.83 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-5-(2-methyl-3H-benzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-5-(2-methyl-3H-benzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
PubChem CID161125991
Molecular FormulaC49H47BN6O6S
Molecular Weight858.83 g/mol
Exact Mass858.34
IUPAC Name3-(2-methoxyphenyl)-5-(2-methyl-3H-benzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3ccc4nc(C)[nH]c4c3)cc12.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C27H29BN2O5S.C22H18N4O/c1-18-11-13-20(14-12-18)36(31,32)30-17-23(21-9-7-8-10-24(21)33-6)22-15-19(16-29-25(22)30)28-34-26(2,3)27(4,5)35-28;1-13-25-19-8-7-14(10-20(19)26-13)15-9-17-18(12-24-22(17)23-11-15)16-5-3-4-6-21(16)27-2/h7-17H,1-6H3;3-12H,1-2H3,(H,23,24)(H,25,26)
InChIKeyULOHQSFPJHRSMV-UHFFFAOYSA-N
XLogP9.65
TPSA146.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.83
LogP ≤ 59.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-(2-methoxyphenyl)-5-(2-methyl-3H-benzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine with MolForge

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Related Compounds

N-[3-(3-tert-butylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(trifluoromethoxy)benzenesulfonamide
CID 122608682
N-[3-(3-piperidin-3-ylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(trifluoromethoxy)benzenesulfonamide
CID 122608689
4-[2-[2-(4-methoxy-2-pyridinyl)ethyl]-1H-imidazo[4,5-b]pyridin-6-yl]-N,N-dimethyl-3-(trifluoromethoxy)benzenesulfonamide
CID 11191624
N-(4-{2-[2-(4-Methoxypyridin-2-yl)ethyl]-3H-imidazo[4,5-b]pyridin-6-yl}phenyl)-benzenesulfonamide
CID 10128089
4-{2-[2-(4-Methoxypyridin-2-yl)ethyl]-3H-imidazo[4,5-b]pyridin-6-yl}-N-phenyl-benzenesulfonamide
CID 11155980
2-[2-(4-methoxy-2-pyridinyl)ethyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-imidazo[4,5-b]pyridine
CID 11190456
2-[2-(4-methoxy-2-pyridinyl)ethyl]-6-[4-[4-(2-phenylethyl)piperazin-1-yl]sulfonylphenyl]-1H-imidazo[4,5-b]pyridine
CID 11238602
2-[2-(4-Methoxypyridin-2-yl)ethyl]-6-[4-(4-p-tolyl-piperazin-1-yl-sulfonyl)-phenyl]-3H-imidazo-[4,5-b]pyridine
CID 11273070
N-(4-methoxyphenyl)-4-[2-[2-(4-methoxy-2-pyridinyl)ethyl]-1H-imidazo[4,5-b]pyridin-6-yl]-N-methylbenzenesulfonamide
CID 11318531
N-Cyclohexyl-4-(2-[2-(4-methoxypyridin-2-yl)ethyl]-3H-imidazo-[4,5-b]pyridine-6-yl)-benzenesulfonamid
CID 11329350
4-[2-[2-(4-methoxy-2-pyridinyl)ethyl]-1H-imidazo[4,5-b]pyridin-6-yl]-N-methyl-N-phenylbenzenesulfonamide
CID 11352527
2-[2-(4-methoxy-2-pyridinyl)ethyl]-7-methyl-6-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-imidazo[4,5-b]pyridine
CID 11374987

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-5-(2-methyl-3H-benzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(2-methoxyphenyl)-5-(2-methyl-3H-benzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (CID 161125991) is 3-(2-methoxyphenyl)-5-(2-methyl-3H-benzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(2-methoxyphenyl)-5-(2-methyl-3H-benzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(2-methoxyphenyl)-5-(2-methyl-3H-benzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is COc1ccccc1-c1c[nH]c2ncc(-c3ccc4nc(C)[nH]c4c3)cc12.COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(B3OC(C)(C)C(C)(C)O3)cc12.
What is the InChIKey of 3-(2-methoxyphenyl)-5-(2-methyl-3H-benzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is ULOHQSFPJHRSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BN2O5S.C22H18N4O/c1-18-11-13-20(14-12-18)36(31,32)30-17-23(21-9-7-8-10-24(21)33-6)22-15-19(16-29-25(22)30)28-34-26(2,3)27(4,5)35-28;1-13-25-19-8-7-14(10-20(19)26-13)15-9-17-18(12-24-22(17)23-11-15)16-5-3-4-6-21(16)27-2/h7-17H,1-6H3;3-12H,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 3-(2-methoxyphenyl)-5-(2-methyl-3H-benzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
3-(2-methoxyphenyl)-5-(2-methyl-3H-benzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 858.83 g/mol, XLogP of 9.65, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-5-(2-methyl-3H-benzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 161125991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).