2-ethoxy-3-[1-[[5-methyl-2-(2-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid

C27H30N2O5 — CID 10027350

About 2-ethoxy-3-[1-[[5-methyl-2-(2-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid

2-ethoxy-3-[1-[[5-methyl-2-(2-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid (PubChem CID 10027350) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is 2-ethoxy-3-[1-[[5-methyl-2-(2-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[1-[[5-methyl-2-(2-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid
• PubChem CID: 10027350
• Molecular Formula: C27H30N2O5
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.22
• IUPAC Name: 2-ethoxy-3-[1-[[5-methyl-2-(2-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid
• SMILES: CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccccc3OC(C)C)oc2C)c1)C(=O)O
• InChI: InChI=1S/C27H30N2O5/c1-5-32-25(27(30)31)15-19-10-11-23-20(14-19)12-13-29(23)16-22-18(4)34-26(28-22)21-8-6-7-9-24(21)33-17(2)3/h6-14,17,25H,5,15-16H2,1-4H3,(H,30,31)
• InChIKey: JLVNHOJWHCMXNK-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 86.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[1-[[5-methyl-2-(2-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[1-[[5-methyl-2-(2-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid (CID 10027350) is 2-ethoxy-3-[1-[[5-methyl-2-(2-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[1-[[5-methyl-2-(2-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[1-[[5-methyl-2-(2-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid is CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccccc3OC(C)C)oc2C)c1)C(=O)O.

What is the InChIKey of 2-ethoxy-3-[1-[[5-methyl-2-(2-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid?

The InChIKey is JLVNHOJWHCMXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-5-32-25(27(30)31)15-19-10-11-23-20(14-19)12-13-29(23)16-22-18(4)34-26(28-22)21-8-6-7-9-24(21)33-17(2)3/h6-14,17,25H,5,15-16H2,1-4H3,(H,30,31).

What are the key properties of 2-ethoxy-3-[1-[[5-methyl-2-(2-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid?

2-ethoxy-3-[1-[[5-methyl-2-(2-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid has a molecular weight of 462.55 g/mol, XLogP of 5.47, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[1-[[5-methyl-2-(2-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid is sourced from PubChem (CID 10027350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).