1-[[2-[7-[[3-(2-ethoxyethyl)thiophen-2-yl]sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C28H31F3N4O7S3 — CID 67486819

About 1-[[2-[7-[[3-(2-ethoxyethyl)thiophen-2-yl]sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

1-[[2-[7-[[3-(2-ethoxyethyl)thiophen-2-yl]sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 67486819) has the molecular formula C28H31F3N4O7S3 and a molecular weight of 688.77 g/mol. Its IUPAC name is 1-[[2-[7-[[3-(2-ethoxyethyl)thiophen-2-yl]sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[[2-[7-[[3-(2-ethoxyethyl)thiophen-2-yl]sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 67486819
• Molecular Formula: C28H31F3N4O7S3
• Molecular Weight: 688.77 g/mol
• Exact Mass: 688.13
• IUPAC Name: 1-[[2-[7-[[3-(2-ethoxyethyl)thiophen-2-yl]sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CCOCCc1ccsc1S(=O)(=O)Nc1cccc2cc(-c3ncc(CN4CCCC(C(=O)O)C4)s3)[nH]c12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H30N4O5S3.C2HF3O2/c1-2-35-11-8-17-9-12-36-26(17)38(33,34)29-21-7-3-5-18-13-22(28-23(18)21)24-27-14-20(37-24)16-30-10-4-6-19(15-30)25(31)32;3-2(4,5)1(6)7/h3,5,7,9,12-14,19,28-29H,2,4,6,8,10-11,15-16H2,1H3,(H,31,32);(H,6,7)
• InChIKey: AKEADFGMUTXARK-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 161.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.77
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	4
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 1-[[2-[7-[[3-(2-ethoxyethyl)thiophen-2-yl]sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[[2-[7-[[3-(2-ethoxyethyl)thiophen-2-yl]sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 67486819) is 1-[[2-[7-[[3-(2-ethoxyethyl)thiophen-2-yl]sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[[2-[7-[[3-(2-ethoxyethyl)thiophen-2-yl]sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[[2-[7-[[3-(2-ethoxyethyl)thiophen-2-yl]sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is CCOCCc1ccsc1S(=O)(=O)Nc1cccc2cc(-c3ncc(CN4CCCC(C(=O)O)C4)s3)[nH]c12.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[[2-[7-[[3-(2-ethoxyethyl)thiophen-2-yl]sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is AKEADFGMUTXARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5S3.C2HF3O2/c1-2-35-11-8-17-9-12-36-26(17)38(33,34)29-21-7-3-5-18-13-22(28-23(18)21)24-27-14-20(37-24)16-30-10-4-6-19(15-30)25(31)32;3-2(4,5)1(6)7/h3,5,7,9,12-14,19,28-29H,2,4,6,8,10-11,15-16H2,1H3,(H,31,32);(H,6,7).

What are the key properties of 1-[[2-[7-[[3-(2-ethoxyethyl)thiophen-2-yl]sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

1-[[2-[7-[[3-(2-ethoxyethyl)thiophen-2-yl]sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 688.77 g/mol, XLogP of 5.66, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[7-[[3-(2-ethoxyethyl)thiophen-2-yl]sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67486819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).