(2S)-2-[(3-bromo-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid

C27H32BrN3O4 — CID 146365812

About (2S)-2-[(3-bromo-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid

(2S)-2-[(3-bromo-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid (PubChem CID 146365812) has the molecular formula C27H32BrN3O4 and a molecular weight of 542.47 g/mol. Its IUPAC name is (2S)-2-[(3-bromo-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(3-bromo-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
• PubChem CID: 146365812
• Molecular Formula: C27H32BrN3O4
• Molecular Weight: 542.47 g/mol
• Exact Mass: 541.16
• IUPAC Name: (2S)-2-[(3-bromo-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
• SMILES: O=C(N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O)C1=Nc2ccccc2C1Br
• InChI: InChI=1S/C27H32BrN3O4/c28-24-21-6-1-2-7-22(21)30-25(24)26(32)31-23(27(33)34)17-19-8-10-20(11-9-19)35-16-4-3-5-18-12-14-29-15-13-18/h1-2,6-11,18,23-24,29H,3-5,12-17H2,(H,31,32)(H,33,34)/t23-,24?/m0/s1
• InChIKey: DWKIZKWVTQQYCG-UXMRNZNESA-N
• XLogP: 4.57
• TPSA: 100.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.47
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromo-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?

The IUPAC name of (2S)-2-[(3-bromo-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid (CID 146365812) is (2S)-2-[(3-bromo-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[(3-bromo-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[(3-bromo-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid is O=C(N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O)C1=Nc2ccccc2C1Br.

What is the InChIKey of (2S)-2-[(3-bromo-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?

The InChIKey is DWKIZKWVTQQYCG-UXMRNZNESA-N. The full InChI is InChI=1S/C27H32BrN3O4/c28-24-21-6-1-2-7-22(21)30-25(24)26(32)31-23(27(33)34)17-19-8-10-20(11-9-19)35-16-4-3-5-18-12-14-29-15-13-18/h1-2,6-11,18,23-24,29H,3-5,12-17H2,(H,31,32)(H,33,34)/t23-,24?/m0/s1.

What are the key properties of (2S)-2-[(3-bromo-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?

(2S)-2-[(3-bromo-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid has a molecular weight of 542.47 g/mol, XLogP of 4.57, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-bromo-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid is sourced from PubChem (CID 146365812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).