2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]acetic acid;5-methoxy-2-(4-methylphenyl)pyrimidine

C34H38N4O4S — CID 143786137

About 2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]acetic acid;5-methoxy-2-(4-methylphenyl)pyrimidine

2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]acetic acid;5-methoxy-2-(4-methylphenyl)pyrimidine (PubChem CID 143786137) has the molecular formula C34H38N4O4S and a molecular weight of 598.77 g/mol. Its IUPAC name is 2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]acetic acid;5-methoxy-2-(4-methylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]acetic acid;5-methoxy-2-(4-methylphenyl)pyrimidine
• PubChem CID: 143786137
• Molecular Formula: C34H38N4O4S
• Molecular Weight: 598.77 g/mol
• Exact Mass: 598.26
• IUPAC Name: 2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]acetic acid;5-methoxy-2-(4-methylphenyl)pyrimidine
• SMILES: COc1cnc(-c2ccc(C)cc2)nc1.Cc1ccc(COc2ccc3c(c2)c(SC(C)(C)C)c(CC(=O)O)n3C)nc1
• InChI: InChI=1S/C22H26N2O3S.C12H12N2O/c1-14-6-7-15(23-12-14)13-27-16-8-9-18-17(10-16)21(28-22(2,3)4)19(24(18)5)11-20(25)26;1-9-3-5-10(6-4-9)12-13-7-11(15-2)8-14-12/h6-10,12H,11,13H2,1-5H3,(H,25,26);3-8H,1-2H3
• InChIKey: GSJMUULEYQMMJO-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 99.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.77
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]acetic acid;5-methoxy-2-(4-methylphenyl)pyrimidine?

The IUPAC name of 2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]acetic acid;5-methoxy-2-(4-methylphenyl)pyrimidine (CID 143786137) is 2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]acetic acid;5-methoxy-2-(4-methylphenyl)pyrimidine.

What is the SMILES notation for 2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]acetic acid;5-methoxy-2-(4-methylphenyl)pyrimidine?

The canonical SMILES for 2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]acetic acid;5-methoxy-2-(4-methylphenyl)pyrimidine is COc1cnc(-c2ccc(C)cc2)nc1.Cc1ccc(COc2ccc3c(c2)c(SC(C)(C)C)c(CC(=O)O)n3C)nc1.

What is the InChIKey of 2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]acetic acid;5-methoxy-2-(4-methylphenyl)pyrimidine?

The InChIKey is GSJMUULEYQMMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S.C12H12N2O/c1-14-6-7-15(23-12-14)13-27-16-8-9-18-17(10-16)21(28-22(2,3)4)19(24(18)5)11-20(25)26;1-9-3-5-10(6-4-9)12-13-7-11(15-2)8-14-12/h6-10,12H,11,13H2,1-5H3,(H,25,26);3-8H,1-2H3.

What are the key properties of 2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]acetic acid;5-methoxy-2-(4-methylphenyl)pyrimidine?

2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]acetic acid;5-methoxy-2-(4-methylphenyl)pyrimidine has a molecular weight of 598.77 g/mol, XLogP of 7.44, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]acetic acid;5-methoxy-2-(4-methylphenyl)pyrimidine is sourced from PubChem (CID 143786137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).