4-methyl-7-[[4-[3-oxo-4-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]butyl]phenyl]sulfonylmethyl]-1H-indole-3-carbonitrile

C41H43N5O8S2 — CID 167551400

IUPAC4-methyl-7-[[4-[3-oxo-4-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]butyl]phenyl]sulfonylmethyl]-1H-indole-3-carbonitrile
SMILESCc1ccc(CS(=O)(=O)c2ccc(CCC(=O)COCCOCCOc3cc(CN4CCC(Oc5ccnc6ccsc56)CC4)on3)cc2)c2[nH]cc(C#N)c12
InChIInChI=1S/C41H43N5O8S2/c1-28-2-6-30(40-39(28)31(23-42)24-44-40)27-56(48,49)35-8-4-29(5-9-35)3-7-32(47)26-51-18-17-50-19-20-52-38-22-34(54-45-38)25-46-15-11-33(12-16-46)53-37-10-14-43-36-13-21-55-41(36)37/h2,4-6,8-10,13-14,21-22,24,33,44H,3,7,11-12,15-20,25-27H2,1H3
InChIKeyCLHLJVYFIFXFFW-UHFFFAOYSA-N
MW797.96 g/mol
LogP6.58
Rot. Bonds19

About 4-methyl-7-[[4-[3-oxo-4-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]butyl]phenyl]sulfonylmethyl]-1H-indole-3-carbonitrile

4-methyl-7-[[4-[3-oxo-4-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]butyl]phenyl]sulfonylmethyl]-1H-indole-3-carbonitrile (PubChem CID 167551400) has the molecular formula C41H43N5O8S2 and a molecular weight of 797.96 g/mol. Its IUPAC name is 4-methyl-7-[[4-[3-oxo-4-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]butyl]phenyl]sulfonylmethyl]-1H-indole-3-carbonitrile.

Molecular Properties

Compound Name4-methyl-7-[[4-[3-oxo-4-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]butyl]phenyl]sulfonylmethyl]-1H-indole-3-carbonitrile
PubChem CID167551400
Molecular FormulaC41H43N5O8S2
Molecular Weight797.96 g/mol
Exact Mass797.26
IUPAC Name4-methyl-7-[[4-[3-oxo-4-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]butyl]phenyl]sulfonylmethyl]-1H-indole-3-carbonitrile
SMILESCc1ccc(CS(=O)(=O)c2ccc(CCC(=O)COCCOCCOc3cc(CN4CCC(Oc5ccnc6ccsc56)CC4)on3)cc2)c2[nH]cc(C#N)c12
InChIInChI=1S/C41H43N5O8S2/c1-28-2-6-30(40-39(28)31(23-42)24-44-40)27-56(48,49)35-8-4-29(5-9-35)3-7-32(47)26-51-18-17-50-19-20-52-38-22-34(54-45-38)25-46-15-11-33(12-16-46)53-37-10-14-43-36-13-21-55-41(36)37/h2,4-6,8-10,13-14,21-22,24,33,44H,3,7,11-12,15-20,25-27H2,1H3
InChIKeyCLHLJVYFIFXFFW-UHFFFAOYSA-N
XLogP6.58
TPSA169.87 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.96
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-methyl-7-[[4-[3-oxo-4-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]butyl]phenyl]sulfonylmethyl]-1H-indole-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[[4-[3-oxo-4-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]butyl]phenyl]sulfonylmethyl]-1H-indole-3-carbonitrile?
The IUPAC name of 4-methyl-7-[[4-[3-oxo-4-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]butyl]phenyl]sulfonylmethyl]-1H-indole-3-carbonitrile (CID 167551400) is 4-methyl-7-[[4-[3-oxo-4-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]butyl]phenyl]sulfonylmethyl]-1H-indole-3-carbonitrile.
What is the SMILES notation for 4-methyl-7-[[4-[3-oxo-4-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]butyl]phenyl]sulfonylmethyl]-1H-indole-3-carbonitrile?
The canonical SMILES for 4-methyl-7-[[4-[3-oxo-4-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]butyl]phenyl]sulfonylmethyl]-1H-indole-3-carbonitrile is Cc1ccc(CS(=O)(=O)c2ccc(CCC(=O)COCCOCCOc3cc(CN4CCC(Oc5ccnc6ccsc56)CC4)on3)cc2)c2[nH]cc(C#N)c12.
What is the InChIKey of 4-methyl-7-[[4-[3-oxo-4-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]butyl]phenyl]sulfonylmethyl]-1H-indole-3-carbonitrile?
The InChIKey is CLHLJVYFIFXFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43N5O8S2/c1-28-2-6-30(40-39(28)31(23-42)24-44-40)27-56(48,49)35-8-4-29(5-9-35)3-7-32(47)26-51-18-17-50-19-20-52-38-22-34(54-45-38)25-46-15-11-33(12-16-46)53-37-10-14-43-36-13-21-55-41(36)37/h2,4-6,8-10,13-14,21-22,24,33,44H,3,7,11-12,15-20,25-27H2,1H3.
What are the key properties of 4-methyl-7-[[4-[3-oxo-4-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]butyl]phenyl]sulfonylmethyl]-1H-indole-3-carbonitrile?
4-methyl-7-[[4-[3-oxo-4-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]butyl]phenyl]sulfonylmethyl]-1H-indole-3-carbonitrile has a molecular weight of 797.96 g/mol, XLogP of 6.58, 19 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[[4-[3-oxo-4-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]butyl]phenyl]sulfonylmethyl]-1H-indole-3-carbonitrile is sourced from PubChem (CID 167551400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).