3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(7-fluoroquinolin-2-yl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid

C41H42FN3O4S — CID 66612322

IUPAC3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(7-fluoroquinolin-2-yl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc6ccc(F)cc6n5)ccc43)cc2)cn1
InChIInChI=1S/C41H42FN3O4S/c1-7-48-37-19-14-29(23-43-37)27-10-8-26(9-11-27)24-45-35-18-17-32(49-25-31-16-13-28-12-15-30(42)20-34(28)44-31)21-33(35)38(50-40(2,3)4)36(45)22-41(5,6)39(46)47/h8-21,23H,7,22,24-25H2,1-6H3,(H,46,47)
InChIKeyNKVCOXLBLBKEDS-UHFFFAOYSA-N
MW691.87 g/mol
LogP9.96
Rot. Bonds12

About 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(7-fluoroquinolin-2-yl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid

3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(7-fluoroquinolin-2-yl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 66612322) has the molecular formula C41H42FN3O4S and a molecular weight of 691.87 g/mol. Its IUPAC name is 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(7-fluoroquinolin-2-yl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(7-fluoroquinolin-2-yl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID66612322
Molecular FormulaC41H42FN3O4S
Molecular Weight691.87 g/mol
Exact Mass691.29
IUPAC Name3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(7-fluoroquinolin-2-yl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc6ccc(F)cc6n5)ccc43)cc2)cn1
InChIInChI=1S/C41H42FN3O4S/c1-7-48-37-19-14-29(23-43-37)27-10-8-26(9-11-27)24-45-35-18-17-32(49-25-31-16-13-28-12-15-30(42)20-34(28)44-31)21-33(35)38(50-40(2,3)4)36(45)22-41(5,6)39(46)47/h8-21,23H,7,22,24-25H2,1-6H3,(H,46,47)
InChIKeyNKVCOXLBLBKEDS-UHFFFAOYSA-N
XLogP9.96
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.87
LogP ≤ 59.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(7-fluoroquinolin-2-yl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(7-fluoroquinolin-2-yl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(7-fluoroquinolin-2-yl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid (CID 66612322) is 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(7-fluoroquinolin-2-yl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(7-fluoroquinolin-2-yl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(7-fluoroquinolin-2-yl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid is CCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc6ccc(F)cc6n5)ccc43)cc2)cn1.
What is the InChIKey of 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(7-fluoroquinolin-2-yl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is NKVCOXLBLBKEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42FN3O4S/c1-7-48-37-19-14-29(23-43-37)27-10-8-26(9-11-27)24-45-35-18-17-32(49-25-31-16-13-28-12-15-30(42)20-34(28)44-31)21-33(35)38(50-40(2,3)4)36(45)22-41(5,6)39(46)47/h8-21,23H,7,22,24-25H2,1-6H3,(H,46,47).
What are the key properties of 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(7-fluoroquinolin-2-yl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid?
3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(7-fluoroquinolin-2-yl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 691.87 g/mol, XLogP of 9.96, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(7-fluoroquinolin-2-yl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 66612322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).