5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-[2-(oxan-4-yl)ethynyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;4-ethynyloxane;5-[2-[2-(oxan-4-yl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C90H84IN9O13S2 — CID 157141169

IUPAC5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-[2-(oxan-4-yl)ethynyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;4-ethynyloxane;5-[2-[2-(oxan-4-yl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESC#CC1CCOCC1.N#Cc1cc(-c2ccnc3[nH]c(C#CC4CCOCC4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3c2cc(C#CC2CCOCC2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3c2cc(I)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1
InChIInChI=1S/C32H29N3O5S.C26H25N3O3.C25H20IN3O4S.C7H10O/c33-22-25-20-24(7-9-31(25)40-27-13-18-39-19-14-27)29-10-15-34-32-30(29)21-26(8-6-23-11-16-38-17-12-23)35(32)41(36,37)28-4-2-1-3-5-28;27-17-20-15-19(2-4-25(20)32-22-8-13-31-14-9-22)23-5-10-28-26-24(23)16-21(29-26)3-1-18-6-11-30-12-7-18;26-24-15-22-21(8-11-28-25(22)29(24)34(30,31)20-4-2-1-3-5-20)17-6-7-23(18(14-17)16-27)33-19-9-12-32-13-10-19;1-2-7-3-5-8-6-4-7/h1-5,7,9-10,15,20-21,23,27H,11-14,16-19H2;2,4-5,10,15-16,18,22H,6-9,11-14H2,(H,28,29);1-8,11,14-15,19H,9-10,12-13H2;1,7H,3-6H2
InChIKeyAKEYGLMUUXNIDY-UHFFFAOYSA-N
MW1690.75 g/mol
LogP15.61
Rot. Bonds13

About 5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-[2-(oxan-4-yl)ethynyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;4-ethynyloxane;5-[2-[2-(oxan-4-yl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-[2-(oxan-4-yl)ethynyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;4-ethynyloxane;5-[2-[2-(oxan-4-yl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 157141169) has the molecular formula C90H84IN9O13S2 and a molecular weight of 1690.75 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-[2-(oxan-4-yl)ethynyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;4-ethynyloxane;5-[2-[2-(oxan-4-yl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-[2-(oxan-4-yl)ethynyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;4-ethynyloxane;5-[2-[2-(oxan-4-yl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID157141169
Molecular FormulaC90H84IN9O13S2
Molecular Weight1690.75 g/mol
Exact Mass1689.47
IUPAC Name5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-[2-(oxan-4-yl)ethynyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;4-ethynyloxane;5-[2-[2-(oxan-4-yl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESC#CC1CCOCC1.N#Cc1cc(-c2ccnc3[nH]c(C#CC4CCOCC4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3c2cc(C#CC2CCOCC2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3c2cc(I)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1
InChIInChI=1S/C32H29N3O5S.C26H25N3O3.C25H20IN3O4S.C7H10O/c33-22-25-20-24(7-9-31(25)40-27-13-18-39-19-14-27)29-10-15-34-32-30(29)21-26(8-6-23-11-16-38-17-12-23)35(32)41(36,37)28-4-2-1-3-5-28;27-17-20-15-19(2-4-25(20)32-22-8-13-31-14-9-22)23-5-10-28-26-24(23)16-21(29-26)3-1-18-6-11-30-12-7-18;26-24-15-22-21(8-11-28-25(22)29(24)34(30,31)20-4-2-1-3-5-20)17-6-7-23(18(14-17)16-27)33-19-9-12-32-13-10-19;1-2-7-3-5-8-6-4-7/h1-5,7,9-10,15,20-21,23,27H,11-14,16-19H2;2,4-5,10,15-16,18,22H,6-9,11-14H2,(H,28,29);1-8,11,14-15,19H,9-10,12-13H2;1,7H,3-6H2
InChIKeyAKEYGLMUUXNIDY-UHFFFAOYSA-N
XLogP15.61
TPSA287.04 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001690.75
LogP ≤ 515.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-[2-(oxan-4-yl)ethynyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;4-ethynyloxane;5-[2-[2-(oxan-4-yl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile with MolForge

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Related Compounds

5-[1-(Benzenesulfonyl)-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118537364
5-(1-(phenylsulfonyl)-2-(pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-((tetrahydro-2H-pyran-4-yl)oxy)benzonitrile
CID 118537378
5-[1-(Benzenesulfonyl)-2-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118537391
5-(1-(phenylsulfonyl)-2-((tetrahydro-2H-pyran-4-yl)ethynyl)-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-((tetrahydro-2H-pyran-4-yl)oxy)benzonitrile
CID 118537459
5-(2-(4-(morpholinomethyl)phenyl)-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-((tetrahydro-2H-pyran-4-yl)oxy)benzonitrile
CID 118537476
5-[1-(Benzenesulfonyl)-2-(3-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118537483
5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3S)-pyrrolidin-3-yl]oxybenzonitrile
CID 118537524
5-[1-(Benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-pyrrolidin-3-yloxybenzonitrile
CID 118537526
5-(2-(2,5-dihydro-1H-pyrrol-3-yl)-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-((tetrahydro-2H-pyran-4-yl)oxy)benzonitrile
CID 118537545
5,5'-(1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine-2,4-diyl)bis(2-((tetrahydro-2H-pyran-4-yl)oxy)benzonitrile)
CID 118537554
N-(5-(4-(3-cyano-4-((tetrahydro-2H-pyran-4-yl)oxy)phenyl)-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-2-yl)pyridin-2-yl)acetamide
CID 118537670
5-(2-(6-aminopyridin-3-yl)-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-((tetrahydro-2H-pyran-4-yl)oxy)benzonitrile
CID 118537685

Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-[2-(oxan-4-yl)ethynyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;4-ethynyloxane;5-[2-[2-(oxan-4-yl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-[2-(oxan-4-yl)ethynyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;4-ethynyloxane;5-[2-[2-(oxan-4-yl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 157141169) is 5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-[2-(oxan-4-yl)ethynyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;4-ethynyloxane;5-[2-[2-(oxan-4-yl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-[2-(oxan-4-yl)ethynyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;4-ethynyloxane;5-[2-[2-(oxan-4-yl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-[2-(oxan-4-yl)ethynyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;4-ethynyloxane;5-[2-[2-(oxan-4-yl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is C#CC1CCOCC1.N#Cc1cc(-c2ccnc3[nH]c(C#CC4CCOCC4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3c2cc(C#CC2CCOCC2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3c2cc(I)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.
What is the InChIKey of 5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-[2-(oxan-4-yl)ethynyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;4-ethynyloxane;5-[2-[2-(oxan-4-yl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is AKEYGLMUUXNIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O5S.C26H25N3O3.C25H20IN3O4S.C7H10O/c33-22-25-20-24(7-9-31(25)40-27-13-18-39-19-14-27)29-10-15-34-32-30(29)21-26(8-6-23-11-16-38-17-12-23)35(32)41(36,37)28-4-2-1-3-5-28;27-17-20-15-19(2-4-25(20)32-22-8-13-31-14-9-22)23-5-10-28-26-24(23)16-21(29-26)3-1-18-6-11-30-12-7-18;26-24-15-22-21(8-11-28-25(22)29(24)34(30,31)20-4-2-1-3-5-20)17-6-7-23(18(14-17)16-27)33-19-9-12-32-13-10-19;1-2-7-3-5-8-6-4-7/h1-5,7,9-10,15,20-21,23,27H,11-14,16-19H2;2,4-5,10,15-16,18,22H,6-9,11-14H2,(H,28,29);1-8,11,14-15,19H,9-10,12-13H2;1,7H,3-6H2.
What are the key properties of 5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-[2-(oxan-4-yl)ethynyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;4-ethynyloxane;5-[2-[2-(oxan-4-yl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-[2-(oxan-4-yl)ethynyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;4-ethynyloxane;5-[2-[2-(oxan-4-yl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 1690.75 g/mol, XLogP of 15.61, 13 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-[2-(oxan-4-yl)ethynyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;4-ethynyloxane;5-[2-[2-(oxan-4-yl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 157141169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).