butyl 3-[2-cyano-4-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate

C39H40N4O6S — CID 118561941

IUPACbutyl 3-[2-cyano-4-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(Oc2ccc(-c3ccnc4c3cc(-c3ccc(C(C)(C)O)cc3)n4S(=O)(=O)c3ccc(C)cc3)cc2C#N)C1
InChIInChI=1S/C39H40N4O6S/c1-5-6-21-48-38(44)42-20-18-31(25-42)49-36-16-11-28(22-29(36)24-40)33-17-19-41-37-34(33)23-35(27-9-12-30(13-10-27)39(3,4)45)43(37)50(46,47)32-14-7-26(2)8-15-32/h7-17,19,22-23,31,45H,5-6,18,20-21,25H2,1-4H3
InChIKeyZEAYJFDPVOXVOE-UHFFFAOYSA-N
MW692.84 g/mol
LogP7.40
Rot. Bonds10

About butyl 3-[2-cyano-4-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate

butyl 3-[2-cyano-4-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate (PubChem CID 118561941) has the molecular formula C39H40N4O6S and a molecular weight of 692.84 g/mol. Its IUPAC name is butyl 3-[2-cyano-4-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-[2-cyano-4-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate
PubChem CID118561941
Molecular FormulaC39H40N4O6S
Molecular Weight692.84 g/mol
Exact Mass692.27
IUPAC Namebutyl 3-[2-cyano-4-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(Oc2ccc(-c3ccnc4c3cc(-c3ccc(C(C)(C)O)cc3)n4S(=O)(=O)c3ccc(C)cc3)cc2C#N)C1
InChIInChI=1S/C39H40N4O6S/c1-5-6-21-48-38(44)42-20-18-31(25-42)49-36-16-11-28(22-29(36)24-40)33-17-19-41-37-34(33)23-35(27-9-12-30(13-10-27)39(3,4)45)43(37)50(46,47)32-14-7-26(2)8-15-32/h7-17,19,22-23,31,45H,5-6,18,20-21,25H2,1-4H3
InChIKeyZEAYJFDPVOXVOE-UHFFFAOYSA-N
XLogP7.40
TPSA134.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.84
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze butyl 3-[2-cyano-4-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl 3-[2-cyano-4-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate?
The IUPAC name of butyl 3-[2-cyano-4-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate (CID 118561941) is butyl 3-[2-cyano-4-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for butyl 3-[2-cyano-4-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for butyl 3-[2-cyano-4-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate is CCCCOC(=O)N1CCC(Oc2ccc(-c3ccnc4c3cc(-c3ccc(C(C)(C)O)cc3)n4S(=O)(=O)c3ccc(C)cc3)cc2C#N)C1.
What is the InChIKey of butyl 3-[2-cyano-4-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate?
The InChIKey is ZEAYJFDPVOXVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N4O6S/c1-5-6-21-48-38(44)42-20-18-31(25-42)49-36-16-11-28(22-29(36)24-40)33-17-19-41-37-34(33)23-35(27-9-12-30(13-10-27)39(3,4)45)43(37)50(46,47)32-14-7-26(2)8-15-32/h7-17,19,22-23,31,45H,5-6,18,20-21,25H2,1-4H3.
What are the key properties of butyl 3-[2-cyano-4-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate?
butyl 3-[2-cyano-4-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 692.84 g/mol, XLogP of 7.40, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[2-cyano-4-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118561941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).