3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indigol-2-yl]-2,2-dimethylpropanoic acid

C32H37InN2O4S — CID 140677502

About 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indigol-2-yl]-2,2-dimethylpropanoic acid

3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indigol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 140677502) has the molecular formula C32H37InN2O4S and a molecular weight of 660.54 g/mol. Its IUPAC name is 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indigol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indigol-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 140677502
• Molecular Formula: C32H37InN2O4S
• Molecular Weight: 660.54 g/mol
• Exact Mass: 660.15
• IUPAC Name: 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indigol-2-yl]-2,2-dimethylpropanoic acid
• SMILES: COc1ccc(-c2ccc(C[In]3C(OCc4ccccn4)=CC(SC(C)(C)C)=C3CC(C)(C)C(=O)O)cc2)cn1
• InChI: InChI=1S/C19H25NO3S.C13H12NO.In/c1-18(2,3)24-16(9-11-19(4,5)17(21)22)10-13-23-14-15-8-6-7-12-20-15;1-10-3-5-11(6-4-10)12-7-8-13(15-2)14-9-12;/h6-8,10,12H,11,14H2,1-5H3,(H,21,22);3-9H,1H2,2H3
• InChIKey: CKBACNRHUJWZJP-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 81.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.54
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indigol-2-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indigol-2-yl]-2,2-dimethylpropanoic acid (CID 140677502) is 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indigol-2-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indigol-2-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indigol-2-yl]-2,2-dimethylpropanoic acid is COc1ccc(-c2ccc(C[In]3C(OCc4ccccn4)=CC(SC(C)(C)C)=C3CC(C)(C)C(=O)O)cc2)cn1.

What is the InChIKey of 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indigol-2-yl]-2,2-dimethylpropanoic acid?

The InChIKey is CKBACNRHUJWZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3S.C13H12NO.In/c1-18(2,3)24-16(9-11-19(4,5)17(21)22)10-13-23-14-15-8-6-7-12-20-15;1-10-3-5-11(6-4-10)12-7-8-13(15-2)14-9-12;/h6-8,10,12H,11,14H2,1-5H3,(H,21,22);3-9H,1H2,2H3;.

What are the key properties of 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indigol-2-yl]-2,2-dimethylpropanoic acid?

3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indigol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 660.54 g/mol, XLogP of 7.21, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indigol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 140677502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).