3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethoxy]-1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]indol-3-yl]propanoic acid

C33H37N3O5 — CID 54082208

About 3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethoxy]-1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]indol-3-yl]propanoic acid

3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethoxy]-1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]indol-3-yl]propanoic acid (PubChem CID 54082208) has the molecular formula C33H37N3O5 and a molecular weight of 555.68 g/mol. Its IUPAC name is 3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethoxy]-1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]indol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethoxy]-1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]indol-3-yl]propanoic acid
• PubChem CID: 54082208
• Molecular Formula: C33H37N3O5
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.27
• IUPAC Name: 3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethoxy]-1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]indol-3-yl]propanoic acid
• SMILES: CN(CCc1ccccc1)C(=O)COc1ccc2c(c1)c(CCC(=O)O)cn2CC(=O)N(C)CCc1ccccc1
• InChI: InChI=1S/C33H37N3O5/c1-34(19-17-25-9-5-3-6-10-25)31(37)23-36-22-27(13-16-33(39)40)29-21-28(14-15-30(29)36)41-24-32(38)35(2)20-18-26-11-7-4-8-12-26/h3-12,14-15,21-22H,13,16-20,23-24H2,1-2H3,(H,39,40)
• InChIKey: MNXKEVIVNVGXIA-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 92.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethoxy]-1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]indol-3-yl]propanoic acid?

The IUPAC name of 3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethoxy]-1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]indol-3-yl]propanoic acid (CID 54082208) is 3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethoxy]-1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]indol-3-yl]propanoic acid.

What is the SMILES notation for 3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethoxy]-1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]indol-3-yl]propanoic acid?

The canonical SMILES for 3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethoxy]-1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]indol-3-yl]propanoic acid is CN(CCc1ccccc1)C(=O)COc1ccc2c(c1)c(CCC(=O)O)cn2CC(=O)N(C)CCc1ccccc1.

What is the InChIKey of 3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethoxy]-1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]indol-3-yl]propanoic acid?

The InChIKey is MNXKEVIVNVGXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O5/c1-34(19-17-25-9-5-3-6-10-25)31(37)23-36-22-27(13-16-33(39)40)29-21-28(14-15-30(29)36)41-24-32(38)35(2)20-18-26-11-7-4-8-12-26/h3-12,14-15,21-22H,13,16-20,23-24H2,1-2H3,(H,39,40).

What are the key properties of 3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethoxy]-1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]indol-3-yl]propanoic acid?

3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethoxy]-1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]indol-3-yl]propanoic acid has a molecular weight of 555.68 g/mol, XLogP of 4.44, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethoxy]-1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]indol-3-yl]propanoic acid is sourced from PubChem (CID 54082208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).