1-(benzenesulfonyl)-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine

C32H21F3N2O4S — CID 140510968

IUPAC1-(benzenesulfonyl)-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(-c3ccccc3Oc3ccccc3)cnc21
InChIInChI=1S/C32H21F3N2O4S/c33-32(34,35)41-25-17-15-22(16-18-25)29-21-37(42(38,39)26-11-5-2-6-12-26)31-28(29)19-23(20-36-31)27-13-7-8-14-30(27)40-24-9-3-1-4-10-24/h1-21H
InChIKeyPTTKELISACOUQP-UHFFFAOYSA-N
MW586.59 g/mol
LogP8.30
Rot. Bonds7

About 1-(benzenesulfonyl)-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine (PubChem CID 140510968) has the molecular formula C32H21F3N2O4S and a molecular weight of 586.59 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine
PubChem CID140510968
Molecular FormulaC32H21F3N2O4S
Molecular Weight586.59 g/mol
Exact Mass586.12
IUPAC Name1-(benzenesulfonyl)-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(-c3ccccc3Oc3ccccc3)cnc21
InChIInChI=1S/C32H21F3N2O4S/c33-32(34,35)41-25-17-15-22(16-18-25)29-21-37(42(38,39)26-11-5-2-6-12-26)31-28(29)19-23(20-36-31)27-13-7-8-14-30(27)40-24-9-3-1-4-10-24/h1-21H
InChIKeyPTTKELISACOUQP-UHFFFAOYSA-N
XLogP8.30
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.59
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(benzenesulfonyl)-5-(2-phenoxyphenyl)-3-pyridin-4-ylpyrrolo[2,3-b]pyridine
CID 140510966
5-[1-(benzenesulfonyl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole
CID 59812062
1-(benzenesulfonyl)-5-(2-methoxyphenyl)-3-phenylpyrrolo[2,3-b]pyridine
CID 90239025
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
1-(benzenesulfonyl)-5-(2,4-difluorophenyl)-3-(1-methylpyrrol-3-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;5-[1-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;tert-butyl-dimethyl-[3-(1,3-oxazol-5-yl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-λ4-sulfane
CID 158719129
1-(benzenesulfonyl)-3-(furan-3-yl)-5-(2-phenoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(2-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)-5-(1H-1,2,4-triazol-5-yl)pyrrolo[2,3-b]pyridine;[3-[1-(benzenesulfonyl)pyrazol-4-yl]-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-tert-butyl-dimethylsilane
CID 157404615
2-methyl-2-[4-[1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid
CID 135062758
5-bromo-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine
CID 141325151
methyl 3-[1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]benzoate
CID 70964810
1-(benzenesulfonyl)-3-(furan-3-yl)-5-pyridin-2-ylpyrrolo[2,3-b]pyridine
CID 59812133
2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(4-phenylphenyl)-6-(trifluoromethyl)quinoline
CID 57337843
1-(trifluoromethoxy)-2-[4-(trifluoromethoxy)phenyl]benzene
CID 90959680

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine (CID 140510968) is 1-(benzenesulfonyl)-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine is O=S(=O)(c1ccccc1)n1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(-c3ccccc3Oc3ccccc3)cnc21.
What is the InChIKey of 1-(benzenesulfonyl)-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine?
The InChIKey is PTTKELISACOUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21F3N2O4S/c33-32(34,35)41-25-17-15-22(16-18-25)29-21-37(42(38,39)26-11-5-2-6-12-26)31-28(29)19-23(20-36-31)27-13-7-8-14-30(27)40-24-9-3-1-4-10-24/h1-21H.
What are the key properties of 1-(benzenesulfonyl)-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine has a molecular weight of 586.59 g/mol, XLogP of 8.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 140510968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).