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

C39H39N5O7S2 — CID 167618558

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

4-methyl-7-[[4-[3-oxo-4-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]butyl]phenyl]sulfonylmethyl]-1H-indole-3-carbonitrile (PubChem CID 167618558) has the molecular formula C39H39N5O7S2 and a molecular weight of 753.90 g/mol. Its IUPAC name is 4-methyl-7-[[4-[3-oxo-4-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]butyl]phenyl]sulfonylmethyl]-1H-indole-3-carbonitrile.

Molecular Properties

• Compound Name: 4-methyl-7-[[4-[3-oxo-4-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]butyl]phenyl]sulfonylmethyl]-1H-indole-3-carbonitrile
• PubChem CID: 167618558
• Molecular Formula: C39H39N5O7S2
• Molecular Weight: 753.90 g/mol
• Exact Mass: 753.23
• IUPAC Name: 4-methyl-7-[[4-[3-oxo-4-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]butyl]phenyl]sulfonylmethyl]-1H-indole-3-carbonitrile
• SMILES: Cc1ccc(CS(=O)(=O)c2ccc(CCC(=O)COCCOc3cc(CN4CCC(Oc5ccnc6ccsc56)CC4)on3)cc2)c2[nH]cc(C#N)c12
• InChI: InChI=1S/C39H39N5O7S2/c1-26-2-6-28(38-37(26)29(21-40)22-42-38)25-53(46,47)33-8-4-27(5-9-33)3-7-30(45)24-48-17-18-49-36-20-32(51-43-36)23-44-15-11-31(12-16-44)50-35-10-14-41-34-13-19-52-39(34)35/h2,4-6,8-10,13-14,19-20,22,31,42H,3,7,11-12,15-18,23-25H2,1H3
• InChIKey: MCJSXGLHTFLBTH-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 160.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	753.90
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-methyl-7-[[4-[3-oxo-4-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]butyl]phenyl]sulfonylmethyl]-1H-indole-3-carbonitrile (CID 167618558) is 4-methyl-7-[[4-[3-oxo-4-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]butyl]phenyl]sulfonylmethyl]-1H-indole-3-carbonitrile.

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

The canonical SMILES for 4-methyl-7-[[4-[3-oxo-4-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]butyl]phenyl]sulfonylmethyl]-1H-indole-3-carbonitrile is Cc1ccc(CS(=O)(=O)c2ccc(CCC(=O)COCCOc3cc(CN4CCC(Oc5ccnc6ccsc56)CC4)on3)cc2)c2[nH]cc(C#N)c12.

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

The InChIKey is MCJSXGLHTFLBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N5O7S2/c1-26-2-6-28(38-37(26)29(21-40)22-42-38)25-53(46,47)33-8-4-27(5-9-33)3-7-30(45)24-48-17-18-49-36-20-32(51-43-36)23-44-15-11-31(12-16-44)50-35-10-14-41-34-13-19-52-39(34)35/h2,4-6,8-10,13-14,19-20,22,31,42H,3,7,11-12,15-18,23-25H2,1H3.

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

4-methyl-7-[[4-[3-oxo-4-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]butyl]phenyl]sulfonylmethyl]-1H-indole-3-carbonitrile has a molecular weight of 753.90 g/mol, XLogP of 6.56, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-7-[[4-[3-oxo-4-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]butyl]phenyl]sulfonylmethyl]-1H-indole-3-carbonitrile is sourced from PubChem (CID 167618558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).