3-[5-[2-[[(4-methyl-2-piperidin-1-ylphenyl)-(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid

C31H35N3O3S — CID 121438275

About 3-[5-[2-[[(4-methyl-2-piperidin-1-ylphenyl)-(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid

3-[5-[2-[[(4-methyl-2-piperidin-1-ylphenyl)-(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid (PubChem CID 121438275) has the molecular formula C31H35N3O3S and a molecular weight of 529.71 g/mol. Its IUPAC name is 3-[5-[2-[[(4-methyl-2-piperidin-1-ylphenyl)-(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[2-[[(4-methyl-2-piperidin-1-ylphenyl)-(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid
• PubChem CID: 121438275
• Molecular Formula: C31H35N3O3S
• Molecular Weight: 529.71 g/mol
• Exact Mass: 529.24
• IUPAC Name: 3-[5-[2-[[(4-methyl-2-piperidin-1-ylphenyl)-(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid
• SMILES: Cc1ccc(C(NC(=O)Cc2ccc3[nH]cc(CCC(=O)O)c3c2)c2ccc(C)s2)c(N2CCCCC2)c1
• InChI: InChI=1S/C31H35N3O3S/c1-20-6-10-24(27(16-20)34-14-4-3-5-15-34)31(28-12-7-21(2)38-28)33-29(35)18-22-8-11-26-25(17-22)23(19-32-26)9-13-30(36)37/h6-8,10-12,16-17,19,31-32H,3-5,9,13-15,18H2,1-2H3,(H,33,35)(H,36,37)
• InChIKey: NMLMIVBZPYKCAO-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 85.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.71
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[[(4-methyl-2-piperidin-1-ylphenyl)-(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid?

The IUPAC name of 3-[5-[2-[[(4-methyl-2-piperidin-1-ylphenyl)-(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid (CID 121438275) is 3-[5-[2-[[(4-methyl-2-piperidin-1-ylphenyl)-(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid.

What is the SMILES notation for 3-[5-[2-[[(4-methyl-2-piperidin-1-ylphenyl)-(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid?

The canonical SMILES for 3-[5-[2-[[(4-methyl-2-piperidin-1-ylphenyl)-(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid is Cc1ccc(C(NC(=O)Cc2ccc3[nH]cc(CCC(=O)O)c3c2)c2ccc(C)s2)c(N2CCCCC2)c1.

What is the InChIKey of 3-[5-[2-[[(4-methyl-2-piperidin-1-ylphenyl)-(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid?

The InChIKey is NMLMIVBZPYKCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3S/c1-20-6-10-24(27(16-20)34-14-4-3-5-15-34)31(28-12-7-21(2)38-28)33-29(35)18-22-8-11-26-25(17-22)23(19-32-26)9-13-30(36)37/h6-8,10-12,16-17,19,31-32H,3-5,9,13-15,18H2,1-2H3,(H,33,35)(H,36,37).

What are the key properties of 3-[5-[2-[[(4-methyl-2-piperidin-1-ylphenyl)-(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid?

3-[5-[2-[[(4-methyl-2-piperidin-1-ylphenyl)-(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid has a molecular weight of 529.71 g/mol, XLogP of 6.30, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-[[(4-methyl-2-piperidin-1-ylphenyl)-(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 121438275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).