2-[2-[2-[2-[4-[5-[1-(1H-indol-3-yl)hexan-2-ylcarbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid

C30H43N5O6S — CID 146404501

About 2-[2-[2-[2-[4-[5-[1-(1H-indol-3-yl)hexan-2-ylcarbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid

2-[2-[2-[2-[4-[5-[1-(1H-indol-3-yl)hexan-2-ylcarbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid (PubChem CID 146404501) has the molecular formula C30H43N5O6S and a molecular weight of 601.77 g/mol. Its IUPAC name is 2-[2-[2-[2-[4-[5-[1-(1H-indol-3-yl)hexan-2-ylcarbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[4-[5-[1-(1H-indol-3-yl)hexan-2-ylcarbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid
• PubChem CID: 146404501
• Molecular Formula: C30H43N5O6S
• Molecular Weight: 601.77 g/mol
• Exact Mass: 601.29
• IUPAC Name: 2-[2-[2-[2-[4-[5-[1-(1H-indol-3-yl)hexan-2-ylcarbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid
• SMILES: CCCCC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCN(CCOCCOCCOCC(=O)O)CC2)s1
• InChI: InChI=1S/C30H43N5O6S/c1-2-3-6-24(19-23-20-31-26-8-5-4-7-25(23)26)33-29(38)27-21-32-30(42-27)35-11-9-34(10-12-35)13-14-39-15-16-40-17-18-41-22-28(36)37/h4-5,7-8,20-21,24,31H,2-3,6,9-19,22H2,1H3,(H,33,38)(H,36,37)
• InChIKey: QZLKGBNUUVUUHS-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 129.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.77
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[4-[5-[1-(1H-indol-3-yl)hexan-2-ylcarbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid?

The IUPAC name of 2-[2-[2-[2-[4-[5-[1-(1H-indol-3-yl)hexan-2-ylcarbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid (CID 146404501) is 2-[2-[2-[2-[4-[5-[1-(1H-indol-3-yl)hexan-2-ylcarbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid.

What is the SMILES notation for 2-[2-[2-[2-[4-[5-[1-(1H-indol-3-yl)hexan-2-ylcarbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid?

The canonical SMILES for 2-[2-[2-[2-[4-[5-[1-(1H-indol-3-yl)hexan-2-ylcarbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid is CCCCC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCN(CCOCCOCCOCC(=O)O)CC2)s1.

What is the InChIKey of 2-[2-[2-[2-[4-[5-[1-(1H-indol-3-yl)hexan-2-ylcarbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid?

The InChIKey is QZLKGBNUUVUUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N5O6S/c1-2-3-6-24(19-23-20-31-26-8-5-4-7-25(23)26)33-29(38)27-21-32-30(42-27)35-11-9-34(10-12-35)13-14-39-15-16-40-17-18-41-22-28(36)37/h4-5,7-8,20-21,24,31H,2-3,6,9-19,22H2,1H3,(H,33,38)(H,36,37).

What are the key properties of 2-[2-[2-[2-[4-[5-[1-(1H-indol-3-yl)hexan-2-ylcarbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid?

2-[2-[2-[2-[4-[5-[1-(1H-indol-3-yl)hexan-2-ylcarbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid has a molecular weight of 601.77 g/mol, XLogP of 3.41, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[4-[5-[1-(1H-indol-3-yl)hexan-2-ylcarbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 146404501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).