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

C40H37F4N3O3S — CID 66614577

IUPAC3-[3-tert-butylsulfanyl-5-[(7-fluoroquinolin-2-yl)methoxy]-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(-c3ccc(C(F)(F)F)cn3)cc2)c2ccc(OCc3ccc4ccc(F)cc4n3)cc12
InChIInChI=1S/C40H37F4N3O3S/c1-38(2,3)51-36-31-19-30(50-23-29-14-11-26-10-13-28(41)18-33(26)46-29)15-17-34(31)47(35(36)20-39(4,5)37(48)49)22-24-6-8-25(9-7-24)32-16-12-27(21-45-32)40(42,43)44/h6-19,21H,20,22-23H2,1-5H3,(H,48,49)
InChIKeyDQMZGQSOHRDWBI-UHFFFAOYSA-N
MW715.81 g/mol
LogP10.58
Rot. Bonds10

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

3-[3-tert-butylsulfanyl-5-[(7-fluoroquinolin-2-yl)methoxy]-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 66614577) has the molecular formula C40H37F4N3O3S and a molecular weight of 715.81 g/mol. Its IUPAC name is 3-[3-tert-butylsulfanyl-5-[(7-fluoroquinolin-2-yl)methoxy]-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-tert-butylsulfanyl-5-[(7-fluoroquinolin-2-yl)methoxy]-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID66614577
Molecular FormulaC40H37F4N3O3S
Molecular Weight715.81 g/mol
Exact Mass715.25
IUPAC Name3-[3-tert-butylsulfanyl-5-[(7-fluoroquinolin-2-yl)methoxy]-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(-c3ccc(C(F)(F)F)cn3)cc2)c2ccc(OCc3ccc4ccc(F)cc4n3)cc12
InChIInChI=1S/C40H37F4N3O3S/c1-38(2,3)51-36-31-19-30(50-23-29-14-11-26-10-13-28(41)18-33(26)46-29)15-17-34(31)47(35(36)20-39(4,5)37(48)49)22-24-6-8-25(9-7-24)32-16-12-27(21-45-32)40(42,43)44/h6-19,21H,20,22-23H2,1-5H3,(H,48,49)
InChIKeyDQMZGQSOHRDWBI-UHFFFAOYSA-N
XLogP10.58
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.81
LogP ≤ 510.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[3-tert-butylsulfanyl-5-[(7-fluoroquinolin-2-yl)methoxy]-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]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-5-[(7-fluoroquinolin-2-yl)methoxy]-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-tert-butylsulfanyl-5-[(7-fluoroquinolin-2-yl)methoxy]-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid (CID 66614577) is 3-[3-tert-butylsulfanyl-5-[(7-fluoroquinolin-2-yl)methoxy]-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-tert-butylsulfanyl-5-[(7-fluoroquinolin-2-yl)methoxy]-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-tert-butylsulfanyl-5-[(7-fluoroquinolin-2-yl)methoxy]-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid is CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(-c3ccc(C(F)(F)F)cn3)cc2)c2ccc(OCc3ccc4ccc(F)cc4n3)cc12.
What is the InChIKey of 3-[3-tert-butylsulfanyl-5-[(7-fluoroquinolin-2-yl)methoxy]-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is DQMZGQSOHRDWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37F4N3O3S/c1-38(2,3)51-36-31-19-30(50-23-29-14-11-26-10-13-28(41)18-33(26)46-29)15-17-34(31)47(35(36)20-39(4,5)37(48)49)22-24-6-8-25(9-7-24)32-16-12-27(21-45-32)40(42,43)44/h6-19,21H,20,22-23H2,1-5H3,(H,48,49).
What are the key properties of 3-[3-tert-butylsulfanyl-5-[(7-fluoroquinolin-2-yl)methoxy]-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?
3-[3-tert-butylsulfanyl-5-[(7-fluoroquinolin-2-yl)methoxy]-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 715.81 g/mol, XLogP of 10.58, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-tert-butylsulfanyl-5-[(7-fluoroquinolin-2-yl)methoxy]-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 66614577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).