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

C39H39FN4O3S — CID 66614339

IUPAC3-[3-tert-butylsulfanyl-5-[(6-fluoroquinolin-2-yl)methoxy]-1-[[4-(6-methylpyridazin-3-yl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc6cc(F)ccc6n5)ccc43)cc2)nn1
InChIInChI=1S/C39H39FN4O3S/c1-24-7-16-33(43-42-24)26-10-8-25(9-11-26)22-44-34-18-15-30(47-23-29-14-12-27-19-28(40)13-17-32(27)41-29)20-31(34)36(48-38(2,3)4)35(44)21-39(5,6)37(45)46/h7-20H,21-23H2,1-6H3,(H,45,46)
InChIKeyLEMCEGNLFMJGSK-UHFFFAOYSA-N
MW662.83 g/mol
LogP9.27
Rot. Bonds10

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

3-[3-tert-butylsulfanyl-5-[(6-fluoroquinolin-2-yl)methoxy]-1-[[4-(6-methylpyridazin-3-yl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 66614339) has the molecular formula C39H39FN4O3S and a molecular weight of 662.83 g/mol. Its IUPAC name is 3-[3-tert-butylsulfanyl-5-[(6-fluoroquinolin-2-yl)methoxy]-1-[[4-(6-methylpyridazin-3-yl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-tert-butylsulfanyl-5-[(6-fluoroquinolin-2-yl)methoxy]-1-[[4-(6-methylpyridazin-3-yl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID66614339
Molecular FormulaC39H39FN4O3S
Molecular Weight662.83 g/mol
Exact Mass662.27
IUPAC Name3-[3-tert-butylsulfanyl-5-[(6-fluoroquinolin-2-yl)methoxy]-1-[[4-(6-methylpyridazin-3-yl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc6cc(F)ccc6n5)ccc43)cc2)nn1
InChIInChI=1S/C39H39FN4O3S/c1-24-7-16-33(43-42-24)26-10-8-25(9-11-26)22-44-34-18-15-30(47-23-29-14-12-27-19-28(40)13-17-32(27)41-29)20-31(34)36(48-38(2,3)4)35(44)21-39(5,6)37(45)46/h7-20H,21-23H2,1-6H3,(H,45,46)
InChIKeyLEMCEGNLFMJGSK-UHFFFAOYSA-N
XLogP9.27
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.83
LogP ≤ 59.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butylsulfanyl-5-[(6-fluoroquinolin-2-yl)methoxy]-1-[[4-(6-methylpyridazin-3-yl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-tert-butylsulfanyl-5-[(6-fluoroquinolin-2-yl)methoxy]-1-[[4-(6-methylpyridazin-3-yl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid (CID 66614339) is 3-[3-tert-butylsulfanyl-5-[(6-fluoroquinolin-2-yl)methoxy]-1-[[4-(6-methylpyridazin-3-yl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-tert-butylsulfanyl-5-[(6-fluoroquinolin-2-yl)methoxy]-1-[[4-(6-methylpyridazin-3-yl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-tert-butylsulfanyl-5-[(6-fluoroquinolin-2-yl)methoxy]-1-[[4-(6-methylpyridazin-3-yl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid is Cc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc6cc(F)ccc6n5)ccc43)cc2)nn1.
What is the InChIKey of 3-[3-tert-butylsulfanyl-5-[(6-fluoroquinolin-2-yl)methoxy]-1-[[4-(6-methylpyridazin-3-yl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is LEMCEGNLFMJGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39FN4O3S/c1-24-7-16-33(43-42-24)26-10-8-25(9-11-26)22-44-34-18-15-30(47-23-29-14-12-27-19-28(40)13-17-32(27)41-29)20-31(34)36(48-38(2,3)4)35(44)21-39(5,6)37(45)46/h7-20H,21-23H2,1-6H3,(H,45,46).
What are the key properties of 3-[3-tert-butylsulfanyl-5-[(6-fluoroquinolin-2-yl)methoxy]-1-[[4-(6-methylpyridazin-3-yl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?
3-[3-tert-butylsulfanyl-5-[(6-fluoroquinolin-2-yl)methoxy]-1-[[4-(6-methylpyridazin-3-yl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 662.83 g/mol, XLogP of 9.27, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-tert-butylsulfanyl-5-[(6-fluoroquinolin-2-yl)methoxy]-1-[[4-(6-methylpyridazin-3-yl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 66614339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).