methanol;3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzoic acid;1-[3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanone;1-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]ethanone

C59H50N6O9S2 — CID 159012497

IUPACmethanol;3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzoic acid;1-[3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanone;1-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]ethanone
SMILESCC(=O)c1cccc(-c2ccnc3[nH]ccc23)c1.CC(=O)c1cccc(-c2ccnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)c1.CO.Cc1ccc(S(=O)(=O)n2ccc3c(-c4cccc(C(=O)O)c4)ccnc32)cc1
InChIInChI=1S/C22H18N2O3S.C21H16N2O4S.C15H12N2O.CH4O/c1-15-6-8-19(9-7-15)28(26,27)24-13-11-21-20(10-12-23-22(21)24)18-5-3-4-17(14-18)16(2)25;1-14-5-7-17(8-6-14)28(26,27)23-12-10-19-18(9-11-22-20(19)23)15-3-2-4-16(13-15)21(24)25;1-10(18)11-3-2-4-12(9-11)13-5-7-16-15-14(13)6-8-17-15;1-2/h3-14H,1-2H3;2-13H,1H3,(H,24,25);2-9H,1H3,(H,16,17);2H,1H3
InChIKeyJSRAWXACDCGZHO-UHFFFAOYSA-N
MW1051.22 g/mol
LogP11.44
Rot. Bonds10

About methanol;3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzoic acid;1-[3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanone;1-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]ethanone

methanol;3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzoic acid;1-[3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanone;1-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]ethanone (PubChem CID 159012497) has the molecular formula C59H50N6O9S2 and a molecular weight of 1051.22 g/mol. Its IUPAC name is methanol;3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzoic acid;1-[3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanone;1-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]ethanone.

Molecular Properties

Compound Namemethanol;3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzoic acid;1-[3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanone;1-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]ethanone
PubChem CID159012497
Molecular FormulaC59H50N6O9S2
Molecular Weight1051.22 g/mol
Exact Mass1050.31
IUPAC Namemethanol;3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzoic acid;1-[3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanone;1-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]ethanone
SMILESCC(=O)c1cccc(-c2ccnc3[nH]ccc23)c1.CC(=O)c1cccc(-c2ccnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)c1.CO.Cc1ccc(S(=O)(=O)n2ccc3c(-c4cccc(C(=O)O)c4)ccnc32)cc1
InChIInChI=1S/C22H18N2O3S.C21H16N2O4S.C15H12N2O.CH4O/c1-15-6-8-19(9-7-15)28(26,27)24-13-11-21-20(10-12-23-22(21)24)18-5-3-4-17(14-18)16(2)25;1-14-5-7-17(8-6-14)28(26,27)23-12-10-19-18(9-11-22-20(19)23)15-3-2-4-16(13-15)21(24)25;1-10(18)11-3-2-4-12(9-11)13-5-7-16-15-14(13)6-8-17-15;1-2/h3-14H,1-2H3;2-13H,1H3,(H,24,25);2-9H,1H3,(H,16,17);2H,1H3
InChIKeyJSRAWXACDCGZHO-UHFFFAOYSA-N
XLogP11.44
TPSA224.27 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.22
LogP ≤ 511.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze methanol;3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzoic acid;1-[3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanone;1-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]ethanone with MolForge

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Related Compounds

2,4-difluoroaniline;N-(2,4-difluoro-3-formylphenyl)-4-(trifluoromethyl)benzenesulfonamide;N-(2,4-difluorophenyl)-4-(trifluoromethyl)benzenesulfonamide;2-(1,5-dihydropyrrolo[2,3-b]pyridin-5-ylium-4-yl)ethynyl-trimethylsilane;N-[3-(4-ethynyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide;N-[3-[(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide;4-(trifluoromethyl)benzenesulfonyl chloride
CID 157668616
N-(2-fluoro-3-formylphenyl)-4-(trifluoromethyl)benzenesulfonamide;N-[2-fluoro-3-[hydroxy(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide;N-[2-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide;7H-pyrrolo[2,3-d]pyrimidine
CID 158764109
N-(2,4-difluoro-3-formylphenyl)-4-(trifluoromethyl)benzenesulfonamide;N-[2,4-difluoro-3-[hydroxy(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide;N-[2,4-difluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide;6,7-dihydropyrrolo[2,3-d]pyrimidin-6-ylium
CID 159480546
N-[3-(4-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide;N-[3-[(4-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide;2,4-difluoroaniline;N-(2,4-difluoro-3-formylphenyl)-4-(trifluoromethyl)benzenesulfonamide;N-(2,4-difluorophenyl)-4-(trifluoromethyl)benzenesulfonamide;1,5-dihydropyrrolo[2,3-b]pyridin-5-ylium-4-carbonitrile;4-(trifluoromethyl)benzenesulfonyl chloride
CID 159715762
N-[3-(4-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide;N-[3-[(4-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide;2,4-difluoroaniline;N-(2,4-difluoro-3-formylphenyl)-4-(trifluoromethyl)benzenesulfonamide;N-(2,4-difluorophenyl)-4-(trifluoromethyl)benzenesulfonamide;1H-pyrrolo[2,3-b]pyridine-4-carbonitrile;4-(trifluoromethyl)benzenesulfonyl chloride
CID 159789324
2,4-difluoroaniline;N-(2,4-difluoro-3-formylphenyl)-4-(trifluoromethyl)benzenesulfonamide;N-(2,4-difluorophenyl)-4-(trifluoromethyl)benzenesulfonamide;N-[3-(4-ethynyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide;N-[3-[(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide;4-(trifluoromethyl)benzenesulfonyl chloride;trimethyl-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethynyl]silane
CID 160933889
bis(3-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid);bis(rhodium(2+));tetraacetate
CID 139156752
(E)-2-phenyl-3-[6-[(4-sulfamoylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
CID 18400582
(E)-2-phenyl-3-[6-[(4-phenylphenyl)sulfonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
CID 18400822
2-[2-piperidin-4-yl-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 53303708
5-[3-(1H-indol-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 57731480
3-[1-(4-Methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzoic acid
CID 58896785

Frequently Asked Questions

What is the IUPAC name of methanol;3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzoic acid;1-[3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanone;1-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]ethanone?
The IUPAC name of methanol;3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzoic acid;1-[3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanone;1-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]ethanone (CID 159012497) is methanol;3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzoic acid;1-[3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanone;1-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]ethanone.
What is the SMILES notation for methanol;3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzoic acid;1-[3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanone;1-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]ethanone?
The canonical SMILES for methanol;3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzoic acid;1-[3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanone;1-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]ethanone is CC(=O)c1cccc(-c2ccnc3[nH]ccc23)c1.CC(=O)c1cccc(-c2ccnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)c1.CO.Cc1ccc(S(=O)(=O)n2ccc3c(-c4cccc(C(=O)O)c4)ccnc32)cc1.
What is the InChIKey of methanol;3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzoic acid;1-[3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanone;1-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]ethanone?
The InChIKey is JSRAWXACDCGZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3S.C21H16N2O4S.C15H12N2O.CH4O/c1-15-6-8-19(9-7-15)28(26,27)24-13-11-21-20(10-12-23-22(21)24)18-5-3-4-17(14-18)16(2)25;1-14-5-7-17(8-6-14)28(26,27)23-12-10-19-18(9-11-22-20(19)23)15-3-2-4-16(13-15)21(24)25;1-10(18)11-3-2-4-12(9-11)13-5-7-16-15-14(13)6-8-17-15;1-2/h3-14H,1-2H3;2-13H,1H3,(H,24,25);2-9H,1H3,(H,16,17);2H,1H3.
What are the key properties of methanol;3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzoic acid;1-[3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanone;1-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]ethanone?
methanol;3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzoic acid;1-[3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanone;1-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]ethanone has a molecular weight of 1051.22 g/mol, XLogP of 11.44, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzoic acid;1-[3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanone;1-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]ethanone is sourced from PubChem (CID 159012497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).