2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methylpyrazin-2-yl)methoxy]indol-2-yl]-3-[4-(5-methoxypyrimidin-2-yl)phenyl]propanoic acid

C33H35N5O4S — CID 42600816

IUPAC2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methylpyrazin-2-yl)methoxy]indol-2-yl]-3-[4-(5-methoxypyrimidin-2-yl)phenyl]propanoic acid
SMILESCOc1cnc(-c2ccc(CC(C(=O)O)c3c(SC(C)(C)C)c4cc(OCc5cnc(C)cn5)ccc4n3C)cc2)nc1
InChIInChI=1S/C33H35N5O4S/c1-20-15-35-23(16-34-20)19-42-24-11-12-28-26(14-24)30(43-33(2,3)4)29(38(28)5)27(32(39)40)13-21-7-9-22(10-8-21)31-36-17-25(41-6)18-37-31/h7-12,14-18,27H,13,19H2,1-6H3,(H,39,40)
InChIKeyGACJDXZPTJZCRS-UHFFFAOYSA-N
MW597.74 g/mol
LogP6.62
Rot. Bonds10

About 2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methylpyrazin-2-yl)methoxy]indol-2-yl]-3-[4-(5-methoxypyrimidin-2-yl)phenyl]propanoic acid

2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methylpyrazin-2-yl)methoxy]indol-2-yl]-3-[4-(5-methoxypyrimidin-2-yl)phenyl]propanoic acid (PubChem CID 42600816) has the molecular formula C33H35N5O4S and a molecular weight of 597.74 g/mol. Its IUPAC name is 2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methylpyrazin-2-yl)methoxy]indol-2-yl]-3-[4-(5-methoxypyrimidin-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methylpyrazin-2-yl)methoxy]indol-2-yl]-3-[4-(5-methoxypyrimidin-2-yl)phenyl]propanoic acid
PubChem CID42600816
Molecular FormulaC33H35N5O4S
Molecular Weight597.74 g/mol
Exact Mass597.24
IUPAC Name2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methylpyrazin-2-yl)methoxy]indol-2-yl]-3-[4-(5-methoxypyrimidin-2-yl)phenyl]propanoic acid
SMILESCOc1cnc(-c2ccc(CC(C(=O)O)c3c(SC(C)(C)C)c4cc(OCc5cnc(C)cn5)ccc4n3C)cc2)nc1
InChIInChI=1S/C33H35N5O4S/c1-20-15-35-23(16-34-20)19-42-24-11-12-28-26(14-24)30(43-33(2,3)4)29(38(28)5)27(32(39)40)13-21-7-9-22(10-8-21)31-36-17-25(41-6)18-37-31/h7-12,14-18,27H,13,19H2,1-6H3,(H,39,40)
InChIKeyGACJDXZPTJZCRS-UHFFFAOYSA-N
XLogP6.62
TPSA112.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.74
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methylpyrazin-2-yl)methoxy]indol-2-yl]-3-[4-(5-methoxypyrimidin-2-yl)phenyl]propanoic 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 2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methylpyrazin-2-yl)methoxy]indol-2-yl]-3-[4-(5-methoxypyrimidin-2-yl)phenyl]propanoic acid?
The IUPAC name of 2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methylpyrazin-2-yl)methoxy]indol-2-yl]-3-[4-(5-methoxypyrimidin-2-yl)phenyl]propanoic acid (CID 42600816) is 2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methylpyrazin-2-yl)methoxy]indol-2-yl]-3-[4-(5-methoxypyrimidin-2-yl)phenyl]propanoic acid.
What is the SMILES notation for 2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methylpyrazin-2-yl)methoxy]indol-2-yl]-3-[4-(5-methoxypyrimidin-2-yl)phenyl]propanoic acid?
The canonical SMILES for 2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methylpyrazin-2-yl)methoxy]indol-2-yl]-3-[4-(5-methoxypyrimidin-2-yl)phenyl]propanoic acid is COc1cnc(-c2ccc(CC(C(=O)O)c3c(SC(C)(C)C)c4cc(OCc5cnc(C)cn5)ccc4n3C)cc2)nc1.
What is the InChIKey of 2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methylpyrazin-2-yl)methoxy]indol-2-yl]-3-[4-(5-methoxypyrimidin-2-yl)phenyl]propanoic acid?
The InChIKey is GACJDXZPTJZCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O4S/c1-20-15-35-23(16-34-20)19-42-24-11-12-28-26(14-24)30(43-33(2,3)4)29(38(28)5)27(32(39)40)13-21-7-9-22(10-8-21)31-36-17-25(41-6)18-37-31/h7-12,14-18,27H,13,19H2,1-6H3,(H,39,40).
What are the key properties of 2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methylpyrazin-2-yl)methoxy]indol-2-yl]-3-[4-(5-methoxypyrimidin-2-yl)phenyl]propanoic acid?
2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methylpyrazin-2-yl)methoxy]indol-2-yl]-3-[4-(5-methoxypyrimidin-2-yl)phenyl]propanoic acid has a molecular weight of 597.74 g/mol, XLogP of 6.62, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methylpyrazin-2-yl)methoxy]indol-2-yl]-3-[4-(5-methoxypyrimidin-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 42600816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).