2-[(3-bromo-3H-indole-2-carbonyl)amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid

C26H27BrN4O4S2 — CID 146365700

About 2-[(3-bromo-3H-indole-2-carbonyl)amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid

2-[(3-bromo-3H-indole-2-carbonyl)amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid (PubChem CID 146365700) has the molecular formula C26H27BrN4O4S2 and a molecular weight of 603.56 g/mol. Its IUPAC name is 2-[(3-bromo-3H-indole-2-carbonyl)amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[(3-bromo-3H-indole-2-carbonyl)amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid
• PubChem CID: 146365700
• Molecular Formula: C26H27BrN4O4S2
• Molecular Weight: 603.56 g/mol
• Exact Mass: 602.07
• IUPAC Name: 2-[(3-bromo-3H-indole-2-carbonyl)amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid
• SMILES: O=C(NC(CNC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)C(=O)O)C1=Nc2ccccc2C1Br
• InChI: InChI=1S/C26H27BrN4O4S2/c27-21-17-3-1-2-4-18(17)30-22(21)24(33)31-19(25(34)35)13-29-23(32)20-12-15-11-16(36-26(15)37-20)6-5-14-7-9-28-10-8-14/h1-4,11-12,14,19,21,28H,5-10,13H2,(H,29,32)(H,31,33)(H,34,35)
• InChIKey: CNUFBOBLLXMAGY-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 119.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.56
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-3H-indole-2-carbonyl)amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid?

The IUPAC name of 2-[(3-bromo-3H-indole-2-carbonyl)amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid (CID 146365700) is 2-[(3-bromo-3H-indole-2-carbonyl)amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid.

What is the SMILES notation for 2-[(3-bromo-3H-indole-2-carbonyl)amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid?

The canonical SMILES for 2-[(3-bromo-3H-indole-2-carbonyl)amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid is O=C(NC(CNC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)C(=O)O)C1=Nc2ccccc2C1Br.

What is the InChIKey of 2-[(3-bromo-3H-indole-2-carbonyl)amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid?

The InChIKey is CNUFBOBLLXMAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN4O4S2/c27-21-17-3-1-2-4-18(17)30-22(21)24(33)31-19(25(34)35)13-29-23(32)20-12-15-11-16(36-26(15)37-20)6-5-14-7-9-28-10-8-14/h1-4,11-12,14,19,21,28H,5-10,13H2,(H,29,32)(H,31,33)(H,34,35).

What are the key properties of 2-[(3-bromo-3H-indole-2-carbonyl)amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid?

2-[(3-bromo-3H-indole-2-carbonyl)amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid has a molecular weight of 603.56 g/mol, XLogP of 4.42, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-bromo-3H-indole-2-carbonyl)amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 146365700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).