3-[5-[2-[[(5-methylfuran-2-yl)-(2-propan-2-yloxyphenyl)methyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid

C28H30N2O5 — CID 121438319

About 3-[5-[2-[[(5-methylfuran-2-yl)-(2-propan-2-yloxyphenyl)methyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid

3-[5-[2-[[(5-methylfuran-2-yl)-(2-propan-2-yloxyphenyl)methyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid (PubChem CID 121438319) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is 3-[5-[2-[[(5-methylfuran-2-yl)-(2-propan-2-yloxyphenyl)methyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[2-[[(5-methylfuran-2-yl)-(2-propan-2-yloxyphenyl)methyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid
• PubChem CID: 121438319
• Molecular Formula: C28H30N2O5
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.22
• IUPAC Name: 3-[5-[2-[[(5-methylfuran-2-yl)-(2-propan-2-yloxyphenyl)methyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid
• SMILES: Cc1ccc(C(NC(=O)Cc2ccc3[nH]cc(CCC(=O)O)c3c2)c2ccccc2OC(C)C)o1
• InChI: InChI=1S/C28H30N2O5/c1-17(2)34-24-7-5-4-6-21(24)28(25-12-8-18(3)35-25)30-26(31)15-19-9-11-23-22(14-19)20(16-29-23)10-13-27(32)33/h4-9,11-12,14,16-17,28-29H,10,13,15H2,1-3H3,(H,30,31)(H,32,33)
• InChIKey: FCESDEVKCPDWDC-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 104.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[[(5-methylfuran-2-yl)-(2-propan-2-yloxyphenyl)methyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid?

The IUPAC name of 3-[5-[2-[[(5-methylfuran-2-yl)-(2-propan-2-yloxyphenyl)methyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid (CID 121438319) is 3-[5-[2-[[(5-methylfuran-2-yl)-(2-propan-2-yloxyphenyl)methyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid.

What is the SMILES notation for 3-[5-[2-[[(5-methylfuran-2-yl)-(2-propan-2-yloxyphenyl)methyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid?

The canonical SMILES for 3-[5-[2-[[(5-methylfuran-2-yl)-(2-propan-2-yloxyphenyl)methyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid is Cc1ccc(C(NC(=O)Cc2ccc3[nH]cc(CCC(=O)O)c3c2)c2ccccc2OC(C)C)o1.

What is the InChIKey of 3-[5-[2-[[(5-methylfuran-2-yl)-(2-propan-2-yloxyphenyl)methyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid?

The InChIKey is FCESDEVKCPDWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-17(2)34-24-7-5-4-6-21(24)28(25-12-8-18(3)35-25)30-26(31)15-19-9-11-23-22(14-19)20(16-29-23)10-13-27(32)33/h4-9,11-12,14,16-17,28-29H,10,13,15H2,1-3H3,(H,30,31)(H,32,33).

What are the key properties of 3-[5-[2-[[(5-methylfuran-2-yl)-(2-propan-2-yloxyphenyl)methyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid?

3-[5-[2-[[(5-methylfuran-2-yl)-(2-propan-2-yloxyphenyl)methyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid has a molecular weight of 474.56 g/mol, XLogP of 5.32, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-[[(5-methylfuran-2-yl)-(2-propan-2-yloxyphenyl)methyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 121438319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).