2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2-[1-[6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]-2,3-dihydroindol-3-yl]acetate

C33H45N3O8 — CID 156629313

About 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2-[1-[6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]-2,3-dihydroindol-3-yl]acetate

2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2-[1-[6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]-2,3-dihydroindol-3-yl]acetate (PubChem CID 156629313) has the molecular formula C33H45N3O8 and a molecular weight of 611.74 g/mol. Its IUPAC name is 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2-[1-[6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]-2,3-dihydroindol-3-yl]acetate.

Molecular Properties

• Compound Name: 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2-[1-[6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]-2,3-dihydroindol-3-yl]acetate
• PubChem CID: 156629313
• Molecular Formula: C33H45N3O8
• Molecular Weight: 611.74 g/mol
• Exact Mass: 611.32
• IUPAC Name: 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2-[1-[6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]-2,3-dihydroindol-3-yl]acetate
• SMILES: COCCOCCOCCOCCOC(=O)CC1CN(C(=O)CCCCCNC(=O)/C=C/c2cccnc2)c2ccccc21
• InChI: InChI=1S/C33H45N3O8/c1-40-16-17-41-18-19-42-20-21-43-22-23-44-33(39)24-28-26-36(30-10-5-4-9-29(28)30)32(38)11-3-2-6-15-35-31(37)13-12-27-8-7-14-34-25-27/h4-5,7-10,12-14,25,28H,2-3,6,11,15-24,26H2,1H3,(H,35,37)/b13-12+
• InChIKey: RKFUHBFIDYRYNC-OUKQBFOZSA-N
• XLogP: 3.53
• TPSA: 125.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.74
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2-[1-[6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]-2,3-dihydroindol-3-yl]acetate?

The IUPAC name of 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2-[1-[6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]-2,3-dihydroindol-3-yl]acetate (CID 156629313) is 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2-[1-[6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]-2,3-dihydroindol-3-yl]acetate.

What is the SMILES notation for 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2-[1-[6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]-2,3-dihydroindol-3-yl]acetate?

The canonical SMILES for 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2-[1-[6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]-2,3-dihydroindol-3-yl]acetate is COCCOCCOCCOCCOC(=O)CC1CN(C(=O)CCCCCNC(=O)/C=C/c2cccnc2)c2ccccc21.

What is the InChIKey of 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2-[1-[6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]-2,3-dihydroindol-3-yl]acetate?

The InChIKey is RKFUHBFIDYRYNC-OUKQBFOZSA-N. The full InChI is InChI=1S/C33H45N3O8/c1-40-16-17-41-18-19-42-20-21-43-22-23-44-33(39)24-28-26-36(30-10-5-4-9-29(28)30)32(38)11-3-2-6-15-35-31(37)13-12-27-8-7-14-34-25-27/h4-5,7-10,12-14,25,28H,2-3,6,11,15-24,26H2,1H3,(H,35,37)/b13-12+.

What are the key properties of 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2-[1-[6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]-2,3-dihydroindol-3-yl]acetate?

2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2-[1-[6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]-2,3-dihydroindol-3-yl]acetate has a molecular weight of 611.74 g/mol, XLogP of 3.53, 22 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2-[1-[6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]-2,3-dihydroindol-3-yl]acetate is sourced from PubChem (CID 156629313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).