1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-iodopyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;ethyl 4-[2-[1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoate

C83H70I2N8O14S2 — CID 160513573

IUPAC1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-iodopyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;ethyl 4-[2-[1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoate
SMILESCCOC(=O)c1ccc(C#Cc2cn(S(=O)(=O)c3ccccc3)c3ncc(-c4ccc(OC)c(OC)c4)cc23)cc1.COc1ccc(-c2cnc3[nH]cc(I)c3c2)cc1OC.COc1ccc(-c2cnc3[nH]ccc3c2)cc1OC.COc1ccc(-c2cnc3c(c2)c(I)cn3S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C32H26N2O6S.C21H17IN2O4S.C15H13IN2O2.C15H14N2O2/c1-4-40-32(35)23-13-10-22(11-14-23)12-15-25-21-34(41(36,37)27-8-6-5-7-9-27)31-28(25)18-26(20-33-31)24-16-17-29(38-2)30(19-24)39-3;1-27-19-9-8-14(11-20(19)28-2)15-10-17-18(22)13-24(21(17)23-12-15)29(25,26)16-6-4-3-5-7-16;1-19-13-4-3-9(6-14(13)20-2)10-5-11-12(16)8-18-15(11)17-7-10;1-18-13-4-3-10(8-14(13)19-2)12-7-11-5-6-16-15(11)17-9-12/h5-11,13-14,16-21H,4H2,1-3H3;3-13H,1-2H3;3-8H,1-2H3,(H,17,18);3-9H,1-2H3,(H,16,17)
InChIKeyQTIWQVKHSMFXHE-UHFFFAOYSA-N
MW1721.46 g/mol
LogP17.19
Rot. Bonds18

About 1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-iodopyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;ethyl 4-[2-[1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoate

1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-iodopyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;ethyl 4-[2-[1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoate (PubChem CID 160513573) has the molecular formula C83H70I2N8O14S2 and a molecular weight of 1721.46 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-iodopyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;ethyl 4-[2-[1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoate.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-iodopyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;ethyl 4-[2-[1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoate
PubChem CID160513573
Molecular FormulaC83H70I2N8O14S2
Molecular Weight1721.46 g/mol
Exact Mass1720.25
IUPAC Name1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-iodopyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;ethyl 4-[2-[1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoate
SMILESCCOC(=O)c1ccc(C#Cc2cn(S(=O)(=O)c3ccccc3)c3ncc(-c4ccc(OC)c(OC)c4)cc23)cc1.COc1ccc(-c2cnc3[nH]cc(I)c3c2)cc1OC.COc1ccc(-c2cnc3[nH]ccc3c2)cc1OC.COc1ccc(-c2cnc3c(c2)c(I)cn3S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C32H26N2O6S.C21H17IN2O4S.C15H13IN2O2.C15H14N2O2/c1-4-40-32(35)23-13-10-22(11-14-23)12-15-25-21-34(41(36,37)27-8-6-5-7-9-27)31-28(25)18-26(20-33-31)24-16-17-29(38-2)30(19-24)39-3;1-27-19-9-8-14(11-20(19)28-2)15-10-17-18(22)13-24(21(17)23-12-15)29(25,26)16-6-4-3-5-7-16;1-19-13-4-3-9(6-14(13)20-2)10-5-11-12(16)8-18-15(11)17-7-10;1-18-13-4-3-10(8-14(13)19-2)12-7-11-5-6-16-15(11)17-9-12/h5-11,13-14,16-21H,4H2,1-3H3;3-13H,1-2H3;3-8H,1-2H3,(H,17,18);3-9H,1-2H3,(H,16,17)
InChIKeyQTIWQVKHSMFXHE-UHFFFAOYSA-N
XLogP17.19
TPSA261.42 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001721.46
LogP ≤ 517.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-iodopyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;ethyl 4-[2-[1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoate with MolForge

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Related Compounds

7-(2-cyclohexylethynyl)-5-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazine;2-cyclohexyl-1-[5-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazin-7-yl]ethanone;2-cyclohexyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethanone;7-iodo-5-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazine
CID 157092206
1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(4-methoxyphenyl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]benzonitrile;4-[4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholine;ethyl 4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]benzoate;4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylaniline
CID 159529691
4-[[[3-(3-acetylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzenesulfonamide;3-(3,4-dimethoxyphenyl)-N-(pyrazin-2-ylmethyl)imidazo[1,2-a]pyrazin-8-amine;methyl 4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoate
CID 160900655
1-(Benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(4-methoxyphenyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-phenoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]benzonitrile;ethyl 4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]benzoate
CID 161007841

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-iodopyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;ethyl 4-[2-[1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoate?
The IUPAC name of 1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-iodopyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;ethyl 4-[2-[1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoate (CID 160513573) is 1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-iodopyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;ethyl 4-[2-[1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoate.
What is the SMILES notation for 1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-iodopyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;ethyl 4-[2-[1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoate?
The canonical SMILES for 1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-iodopyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;ethyl 4-[2-[1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoate is CCOC(=O)c1ccc(C#Cc2cn(S(=O)(=O)c3ccccc3)c3ncc(-c4ccc(OC)c(OC)c4)cc23)cc1.COc1ccc(-c2cnc3[nH]cc(I)c3c2)cc1OC.COc1ccc(-c2cnc3[nH]ccc3c2)cc1OC.COc1ccc(-c2cnc3c(c2)c(I)cn3S(=O)(=O)c2ccccc2)cc1OC.
What is the InChIKey of 1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-iodopyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;ethyl 4-[2-[1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoate?
The InChIKey is QTIWQVKHSMFXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N2O6S.C21H17IN2O4S.C15H13IN2O2.C15H14N2O2/c1-4-40-32(35)23-13-10-22(11-14-23)12-15-25-21-34(41(36,37)27-8-6-5-7-9-27)31-28(25)18-26(20-33-31)24-16-17-29(38-2)30(19-24)39-3;1-27-19-9-8-14(11-20(19)28-2)15-10-17-18(22)13-24(21(17)23-12-15)29(25,26)16-6-4-3-5-7-16;1-19-13-4-3-9(6-14(13)20-2)10-5-11-12(16)8-18-15(11)17-7-10;1-18-13-4-3-10(8-14(13)19-2)12-7-11-5-6-16-15(11)17-9-12/h5-11,13-14,16-21H,4H2,1-3H3;3-13H,1-2H3;3-8H,1-2H3,(H,17,18);3-9H,1-2H3,(H,16,17).
What are the key properties of 1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-iodopyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;ethyl 4-[2-[1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoate?
1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-iodopyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;ethyl 4-[2-[1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoate has a molecular weight of 1721.46 g/mol, XLogP of 17.19, 18 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-iodopyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;ethyl 4-[2-[1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoate is sourced from PubChem (CID 160513573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).