1-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]-5-methylsulfonylindole-2-carboxylic acid

C30H34N2O7S — CID 67463581

About 1-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]-5-methylsulfonylindole-2-carboxylic acid

1-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]-5-methylsulfonylindole-2-carboxylic acid (PubChem CID 67463581) has the molecular formula C30H34N2O7S and a molecular weight of 566.68 g/mol. Its IUPAC name is 1-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]-5-methylsulfonylindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]-5-methylsulfonylindole-2-carboxylic acid
• PubChem CID: 67463581
• Molecular Formula: C30H34N2O7S
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.21
• IUPAC Name: 1-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]-5-methylsulfonylindole-2-carboxylic acid
• SMILES: Cc1cccc(-c2nc(COC3CCCC(OCCn4c(C(=O)O)cc5cc(S(C)(=O)=O)ccc54)C3)c(C)o2)c1
• InChI: InChI=1S/C30H34N2O7S/c1-19-6-4-7-21(14-19)29-31-26(20(2)39-29)18-38-24-9-5-8-23(17-24)37-13-12-32-27-11-10-25(40(3,35)36)15-22(27)16-28(32)30(33)34/h4,6-7,10-11,14-16,23-24H,5,8-9,12-13,17-18H2,1-3H3,(H,33,34)
• InChIKey: ZOJFAVLTQMJVEM-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 120.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.68
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]-5-methylsulfonylindole-2-carboxylic acid?

The IUPAC name of 1-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]-5-methylsulfonylindole-2-carboxylic acid (CID 67463581) is 1-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]-5-methylsulfonylindole-2-carboxylic acid.

What is the SMILES notation for 1-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]-5-methylsulfonylindole-2-carboxylic acid?

The canonical SMILES for 1-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]-5-methylsulfonylindole-2-carboxylic acid is Cc1cccc(-c2nc(COC3CCCC(OCCn4c(C(=O)O)cc5cc(S(C)(=O)=O)ccc54)C3)c(C)o2)c1.

What is the InChIKey of 1-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]-5-methylsulfonylindole-2-carboxylic acid?

The InChIKey is ZOJFAVLTQMJVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O7S/c1-19-6-4-7-21(14-19)29-31-26(20(2)39-29)18-38-24-9-5-8-23(17-24)37-13-12-32-27-11-10-25(40(3,35)36)15-22(27)16-28(32)30(33)34/h4,6-7,10-11,14-16,23-24H,5,8-9,12-13,17-18H2,1-3H3,(H,33,34).

What are the key properties of 1-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]-5-methylsulfonylindole-2-carboxylic acid?

1-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]-5-methylsulfonylindole-2-carboxylic acid has a molecular weight of 566.68 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]-5-methylsulfonylindole-2-carboxylic acid is sourced from PubChem (CID 67463581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).