2-methyl-5-(2-phenoxyphenyl)-3-phenyl-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine

C57H42N4O4S — CID 158239036

IUPAC2-methyl-5-(2-phenoxyphenyl)-3-phenyl-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine
SMILESCc1[nH]c2ncc(-c3ccccc3Oc3ccccc3)cc2c1-c1ccccc1.c1ccc(Oc2ccccc2-c2cnc3c(c2)c(-c2ccccc2)cn3OOSc2ccccc2)cc1
InChIInChI=1S/C31H22N2O3S.C26H20N2O/c1-4-12-23(13-5-1)29-22-33(35-36-37-26-16-8-3-9-17-26)31-28(29)20-24(21-32-31)27-18-10-11-19-30(27)34-25-14-6-2-7-15-25;1-18-25(19-10-4-2-5-11-19)23-16-20(17-27-26(23)28-18)22-14-8-9-15-24(22)29-21-12-6-3-7-13-21/h1-22H;2-17H,1H3,(H,27,28)
InChIKeyGFHXVQIVTCOFDJ-UHFFFAOYSA-N
MW879.05 g/mol
LogP15.23
Rot. Bonds12

About 2-methyl-5-(2-phenoxyphenyl)-3-phenyl-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine

2-methyl-5-(2-phenoxyphenyl)-3-phenyl-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine (PubChem CID 158239036) has the molecular formula C57H42N4O4S and a molecular weight of 879.05 g/mol. Its IUPAC name is 2-methyl-5-(2-phenoxyphenyl)-3-phenyl-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-methyl-5-(2-phenoxyphenyl)-3-phenyl-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine
PubChem CID158239036
Molecular FormulaC57H42N4O4S
Molecular Weight879.05 g/mol
Exact Mass878.29
IUPAC Name2-methyl-5-(2-phenoxyphenyl)-3-phenyl-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine
SMILESCc1[nH]c2ncc(-c3ccccc3Oc3ccccc3)cc2c1-c1ccccc1.c1ccc(Oc2ccccc2-c2cnc3c(c2)c(-c2ccccc2)cn3OOSc2ccccc2)cc1
InChIInChI=1S/C31H22N2O3S.C26H20N2O/c1-4-12-23(13-5-1)29-22-33(35-36-37-26-16-8-3-9-17-26)31-28(29)20-24(21-32-31)27-18-10-11-19-30(27)34-25-14-6-2-7-15-25;1-18-25(19-10-4-2-5-11-19)23-16-20(17-27-26(23)28-18)22-14-8-9-15-24(22)29-21-12-6-3-7-13-21/h1-22H;2-17H,1H3,(H,27,28)
InChIKeyGFHXVQIVTCOFDJ-UHFFFAOYSA-N
XLogP15.23
TPSA83.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.05
LogP ≤ 515.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine
CID 59812102
1-methyl-5-(2-phenoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;1-methyl-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;3-(3-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-1-phenylsulfanylperoxy-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine
CID 158702150
3-(4-methylphenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 59812098
5-bromo-3-(furan-3-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine
CID 59812057
1-(benzenesulfonyl)-5-(2-phenoxyphenyl)-3-pyridin-4-ylpyrrolo[2,3-b]pyridine
CID 140510966
sodium;4-[3-(1H-imidazol-5-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-(1H-imidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;methane;hydroxide
CID 160663958
1-(benzenesulfonyl)-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine
CID 140510968
5-methyl-2-(2-phenylphenoxy)pyridin-3-amine
CID 66278690
1-(benzenesulfonyl)-5-(2-methoxyphenyl)-3-phenylpyrrolo[2,3-b]pyridine
CID 90239025
1-(2-phenoxyphenyl)-2-(2-phenylphenoxy)benzene
CID 54513484
1,4-bis(2-phenoxyphenyl)benzene
CID 57271203
5-[1-(benzenesulfonyl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole
CID 59812062

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2-phenoxyphenyl)-3-phenyl-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine?
The IUPAC name of 2-methyl-5-(2-phenoxyphenyl)-3-phenyl-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine (CID 158239036) is 2-methyl-5-(2-phenoxyphenyl)-3-phenyl-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine.
What is the SMILES notation for 2-methyl-5-(2-phenoxyphenyl)-3-phenyl-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine?
The canonical SMILES for 2-methyl-5-(2-phenoxyphenyl)-3-phenyl-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine is Cc1[nH]c2ncc(-c3ccccc3Oc3ccccc3)cc2c1-c1ccccc1.c1ccc(Oc2ccccc2-c2cnc3c(c2)c(-c2ccccc2)cn3OOSc2ccccc2)cc1.
What is the InChIKey of 2-methyl-5-(2-phenoxyphenyl)-3-phenyl-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine?
The InChIKey is GFHXVQIVTCOFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N2O3S.C26H20N2O/c1-4-12-23(13-5-1)29-22-33(35-36-37-26-16-8-3-9-17-26)31-28(29)20-24(21-32-31)27-18-10-11-19-30(27)34-25-14-6-2-7-15-25;1-18-25(19-10-4-2-5-11-19)23-16-20(17-27-26(23)28-18)22-14-8-9-15-24(22)29-21-12-6-3-7-13-21/h1-22H;2-17H,1H3,(H,27,28).
What are the key properties of 2-methyl-5-(2-phenoxyphenyl)-3-phenyl-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine?
2-methyl-5-(2-phenoxyphenyl)-3-phenyl-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine has a molecular weight of 879.05 g/mol, XLogP of 15.23, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2-phenoxyphenyl)-3-phenyl-1H-pyrrolo[2,3-b]pyridine;5-(2-phenoxyphenyl)-3-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine is sourced from PubChem (CID 158239036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).