2-[3-tert-butylsulfanyl-4-methyl-5-[(5-methyl-2-pyridinyl)methoxy]-1H-indol-2-yl]-3-phenylpropanoic acid

C29H32N2O3S — CID 68624679

About 2-[3-tert-butylsulfanyl-4-methyl-5-[(5-methyl-2-pyridinyl)methoxy]-1H-indol-2-yl]-3-phenylpropanoic acid

2-[3-tert-butylsulfanyl-4-methyl-5-[(5-methyl-2-pyridinyl)methoxy]-1H-indol-2-yl]-3-phenylpropanoic acid (PubChem CID 68624679) has the molecular formula C29H32N2O3S and a molecular weight of 488.65 g/mol. Its IUPAC name is 2-[3-tert-butylsulfanyl-4-methyl-5-[(5-methyl-2-pyridinyl)methoxy]-1H-indol-2-yl]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-tert-butylsulfanyl-4-methyl-5-[(5-methyl-2-pyridinyl)methoxy]-1H-indol-2-yl]-3-phenylpropanoic acid
• PubChem CID: 68624679
• Molecular Formula: C29H32N2O3S
• Molecular Weight: 488.65 g/mol
• Exact Mass: 488.21
• IUPAC Name: 2-[3-tert-butylsulfanyl-4-methyl-5-[(5-methyl-2-pyridinyl)methoxy]-1H-indol-2-yl]-3-phenylpropanoic acid
• SMILES: Cc1ccc(COc2ccc3[nH]c(C(Cc4ccccc4)C(=O)O)c(SC(C)(C)C)c3c2C)nc1
• InChI: InChI=1S/C29H32N2O3S/c1-18-11-12-21(30-16-18)17-34-24-14-13-23-25(19(24)2)27(35-29(3,4)5)26(31-23)22(28(32)33)15-20-9-7-6-8-10-20/h6-14,16,22,31H,15,17H2,1-5H3,(H,32,33)
• InChIKey: ZXXRBTNUIUJBJY-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 75.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.65
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[3-tert-butylsulfanyl-4-methyl-5-[(5-methyl-2-pyridinyl)methoxy]-1H-indol-2-yl]-3-phenylpropanoic acid (CID 68624679) is 2-[3-tert-butylsulfanyl-4-methyl-5-[(5-methyl-2-pyridinyl)methoxy]-1H-indol-2-yl]-3-phenylpropanoic acid.

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

The canonical SMILES for 2-[3-tert-butylsulfanyl-4-methyl-5-[(5-methyl-2-pyridinyl)methoxy]-1H-indol-2-yl]-3-phenylpropanoic acid is Cc1ccc(COc2ccc3[nH]c(C(Cc4ccccc4)C(=O)O)c(SC(C)(C)C)c3c2C)nc1.

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

The InChIKey is ZXXRBTNUIUJBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3S/c1-18-11-12-21(30-16-18)17-34-24-14-13-23-25(19(24)2)27(35-29(3,4)5)26(31-23)22(28(32)33)15-20-9-7-6-8-10-20/h6-14,16,22,31H,15,17H2,1-5H3,(H,32,33).

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

2-[3-tert-butylsulfanyl-4-methyl-5-[(5-methyl-2-pyridinyl)methoxy]-1H-indol-2-yl]-3-phenylpropanoic acid has a molecular weight of 488.65 g/mol, XLogP of 7.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-tert-butylsulfanyl-4-methyl-5-[(5-methyl-2-pyridinyl)methoxy]-1H-indol-2-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 68624679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).