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

C43H47N5O9S2 — CID 167604622

IUPAC4-methyl-7-[[4-[3-oxo-4-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]butyl]phenyl]sulfonylmethyl]-1H-indole-3-carbonitrile
SMILESCc1ccc(CS(=O)(=O)c2ccc(CCC(=O)COCCOCCOCCOc3cc(CN4CCC(Oc5ccnc6ccsc56)CC4)on3)cc2)c2[nH]cc(C#N)c12
InChIInChI=1S/C43H47N5O9S2/c1-30-2-6-32(42-41(30)33(25-44)26-46-42)29-59(50,51)37-8-4-31(5-9-37)3-7-34(49)28-54-20-19-52-17-18-53-21-22-55-40-24-36(57-47-40)27-48-15-11-35(12-16-48)56-39-10-14-45-38-13-23-58-43(38)39/h2,4-6,8-10,13-14,23-24,26,35,46H,3,7,11-12,15-22,27-29H2,1H3
InChIKeyKFBNOYQHSGWFBG-UHFFFAOYSA-N
MW842.01 g/mol
LogP6.59
Rot. Bonds22

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

4-methyl-7-[[4-[3-oxo-4-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]butyl]phenyl]sulfonylmethyl]-1H-indole-3-carbonitrile (PubChem CID 167604622) has the molecular formula C43H47N5O9S2 and a molecular weight of 842.01 g/mol. Its IUPAC name is 4-methyl-7-[[4-[3-oxo-4-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]butyl]phenyl]sulfonylmethyl]-1H-indole-3-carbonitrile.

Molecular Properties

Compound Name4-methyl-7-[[4-[3-oxo-4-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]butyl]phenyl]sulfonylmethyl]-1H-indole-3-carbonitrile
PubChem CID167604622
Molecular FormulaC43H47N5O9S2
Molecular Weight842.01 g/mol
Exact Mass841.28
IUPAC Name4-methyl-7-[[4-[3-oxo-4-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]butyl]phenyl]sulfonylmethyl]-1H-indole-3-carbonitrile
SMILESCc1ccc(CS(=O)(=O)c2ccc(CCC(=O)COCCOCCOCCOc3cc(CN4CCC(Oc5ccnc6ccsc56)CC4)on3)cc2)c2[nH]cc(C#N)c12
InChIInChI=1S/C43H47N5O9S2/c1-30-2-6-32(42-41(30)33(25-44)26-46-42)29-59(50,51)37-8-4-31(5-9-37)3-7-34(49)28-54-20-19-52-17-18-53-21-22-55-40-24-36(57-47-40)27-48-15-11-35(12-16-48)56-39-10-14-45-38-13-23-58-43(38)39/h2,4-6,8-10,13-14,23-24,26,35,46H,3,7,11-12,15-22,27-29H2,1H3
InChIKeyKFBNOYQHSGWFBG-UHFFFAOYSA-N
XLogP6.59
TPSA179.10 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.01
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-methyl-7-[[4-[3-oxo-4-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]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-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]butyl]phenyl]sulfonylmethyl]-1H-indole-3-carbonitrile?
The IUPAC name of 4-methyl-7-[[4-[3-oxo-4-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]butyl]phenyl]sulfonylmethyl]-1H-indole-3-carbonitrile (CID 167604622) is 4-methyl-7-[[4-[3-oxo-4-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]butyl]phenyl]sulfonylmethyl]-1H-indole-3-carbonitrile.
What is the SMILES notation for 4-methyl-7-[[4-[3-oxo-4-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]butyl]phenyl]sulfonylmethyl]-1H-indole-3-carbonitrile?
The canonical SMILES for 4-methyl-7-[[4-[3-oxo-4-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]butyl]phenyl]sulfonylmethyl]-1H-indole-3-carbonitrile is Cc1ccc(CS(=O)(=O)c2ccc(CCC(=O)COCCOCCOCCOc3cc(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-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]butyl]phenyl]sulfonylmethyl]-1H-indole-3-carbonitrile?
The InChIKey is KFBNOYQHSGWFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47N5O9S2/c1-30-2-6-32(42-41(30)33(25-44)26-46-42)29-59(50,51)37-8-4-31(5-9-37)3-7-34(49)28-54-20-19-52-17-18-53-21-22-55-40-24-36(57-47-40)27-48-15-11-35(12-16-48)56-39-10-14-45-38-13-23-58-43(38)39/h2,4-6,8-10,13-14,23-24,26,35,46H,3,7,11-12,15-22,27-29H2,1H3.
What are the key properties of 4-methyl-7-[[4-[3-oxo-4-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]butyl]phenyl]sulfonylmethyl]-1H-indole-3-carbonitrile?
4-methyl-7-[[4-[3-oxo-4-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]butyl]phenyl]sulfonylmethyl]-1H-indole-3-carbonitrile has a molecular weight of 842.01 g/mol, XLogP of 6.59, 22 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[[4-[3-oxo-4-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethoxy]butyl]phenyl]sulfonylmethyl]-1H-indole-3-carbonitrile is sourced from PubChem (CID 167604622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).