(2S)-3-[1-[[2-(3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid;methyl (2S)-2-ethoxy-3-(1H-indol-5-yl)propanoate

C40H45N3O9 — CID 159300451

About (2S)-3-[1-[[2-(3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid;methyl (2S)-2-ethoxy-3-(1H-indol-5-yl)propanoate

(2S)-3-[1-[[2-(3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid;methyl (2S)-2-ethoxy-3-(1H-indol-5-yl)propanoate (PubChem CID 159300451) has the molecular formula C40H45N3O9 and a molecular weight of 711.81 g/mol. Its IUPAC name is (2S)-3-[1-[[2-(3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid;methyl (2S)-2-ethoxy-3-(1H-indol-5-yl)propanoate.

Molecular Properties

• Compound Name: (2S)-3-[1-[[2-(3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid;methyl (2S)-2-ethoxy-3-(1H-indol-5-yl)propanoate
• PubChem CID: 159300451
• Molecular Formula: C40H45N3O9
• Molecular Weight: 711.81 g/mol
• Exact Mass: 711.32
• IUPAC Name: (2S)-3-[1-[[2-(3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid;methyl (2S)-2-ethoxy-3-(1H-indol-5-yl)propanoate
• SMILES: CCO[C@@H](Cc1ccc2[nH]ccc2c1)C(=O)OC.CCO[C@@H](Cc1ccc2c(ccn2Cc2nc(-c3cc(OC)cc(OC)c3)oc2C)c1)C(=O)O
• InChI: InChI=1S/C26H28N2O6.C14H17NO3/c1-5-33-24(26(29)30)11-17-6-7-23-18(10-17)8-9-28(23)15-22-16(2)34-25(27-22)19-12-20(31-3)14-21(13-19)32-4;1-3-18-13(14(16)17-2)9-10-4-5-12-11(8-10)6-7-15-12/h6-10,12-14,24H,5,11,15H2,1-4H3,(H,29,30);4-8,13,15H,3,9H2,1-2H3/t24-;13-/m00/s1
• InChIKey: LBGMBGSNXNHPJM-AZVGPPMXSA-N
• XLogP: 6.99
• TPSA: 147.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.81
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[1-[[2-(3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid;methyl (2S)-2-ethoxy-3-(1H-indol-5-yl)propanoate?

The IUPAC name of (2S)-3-[1-[[2-(3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid;methyl (2S)-2-ethoxy-3-(1H-indol-5-yl)propanoate (CID 159300451) is (2S)-3-[1-[[2-(3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid;methyl (2S)-2-ethoxy-3-(1H-indol-5-yl)propanoate.

What is the SMILES notation for (2S)-3-[1-[[2-(3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid;methyl (2S)-2-ethoxy-3-(1H-indol-5-yl)propanoate?

The canonical SMILES for (2S)-3-[1-[[2-(3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid;methyl (2S)-2-ethoxy-3-(1H-indol-5-yl)propanoate is CCO[C@@H](Cc1ccc2[nH]ccc2c1)C(=O)OC.CCO[C@@H](Cc1ccc2c(ccn2Cc2nc(-c3cc(OC)cc(OC)c3)oc2C)c1)C(=O)O.

What is the InChIKey of (2S)-3-[1-[[2-(3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid;methyl (2S)-2-ethoxy-3-(1H-indol-5-yl)propanoate?

The InChIKey is LBGMBGSNXNHPJM-AZVGPPMXSA-N. The full InChI is InChI=1S/C26H28N2O6.C14H17NO3/c1-5-33-24(26(29)30)11-17-6-7-23-18(10-17)8-9-28(23)15-22-16(2)34-25(27-22)19-12-20(31-3)14-21(13-19)32-4;1-3-18-13(14(16)17-2)9-10-4-5-12-11(8-10)6-7-15-12/h6-10,12-14,24H,5,11,15H2,1-4H3,(H,29,30);4-8,13,15H,3,9H2,1-2H3/t24-;13-/m00/s1.

What are the key properties of (2S)-3-[1-[[2-(3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid;methyl (2S)-2-ethoxy-3-(1H-indol-5-yl)propanoate?

(2S)-3-[1-[[2-(3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid;methyl (2S)-2-ethoxy-3-(1H-indol-5-yl)propanoate has a molecular weight of 711.81 g/mol, XLogP of 6.99, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[1-[[2-(3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid;methyl (2S)-2-ethoxy-3-(1H-indol-5-yl)propanoate is sourced from PubChem (CID 159300451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).