3-[2-[2-[[1-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid

C26H41N5O5 — CID 138744679

About 3-[2-[2-[[1-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid

3-[2-[2-[[1-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid (PubChem CID 138744679) has the molecular formula C26H41N5O5 and a molecular weight of 503.64 g/mol. Its IUPAC name is 3-[2-[2-[[1-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[[1-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid
• PubChem CID: 138744679
• Molecular Formula: C26H41N5O5
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.31
• IUPAC Name: 3-[2-[2-[[1-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid
• SMILES: CNN(C)Cc1cc2ccccc2n1CCC(=O)N1CCC(NCCOCCOCCC(=O)O)CC1
• InChI: InChI=1S/C26H41N5O5/c1-27-29(2)20-23-19-21-5-3-4-6-24(21)31(23)14-9-25(32)30-12-7-22(8-13-30)28-11-16-36-18-17-35-15-10-26(33)34/h3-6,19,22,27-28H,7-18,20H2,1-2H3,(H,33,34)
• InChIKey: XQZMCMVWJPCIJN-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 108.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[[1-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[2-[[1-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid (CID 138744679) is 3-[2-[2-[[1-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[2-[[1-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[2-[[1-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid is CNN(C)Cc1cc2ccccc2n1CCC(=O)N1CCC(NCCOCCOCCC(=O)O)CC1.

What is the InChIKey of 3-[2-[2-[[1-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid?

The InChIKey is XQZMCMVWJPCIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N5O5/c1-27-29(2)20-23-19-21-5-3-4-6-24(21)31(23)14-9-25(32)30-12-7-22(8-13-30)28-11-16-36-18-17-35-15-10-26(33)34/h3-6,19,22,27-28H,7-18,20H2,1-2H3,(H,33,34).

What are the key properties of 3-[2-[2-[[1-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid?

3-[2-[2-[[1-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid has a molecular weight of 503.64 g/mol, XLogP of 1.69, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[[1-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 138744679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).