(2S)-2-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid

C27H26BrFN2O4 — CID 124546796

About (2S)-2-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 124546796) has the molecular formula C27H26BrFN2O4 and a molecular weight of 541.42 g/mol. Its IUPAC name is (2S)-2-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 124546796
• Molecular Formula: C27H26BrFN2O4
• Molecular Weight: 541.42 g/mol
• Exact Mass: 540.11
• IUPAC Name: (2S)-2-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CCOc1cc(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc(Br)c1OCc1ccccc1F
• InChI: InChI=1S/C27H26BrFN2O4/c1-2-34-25-12-17(11-21(28)26(25)35-16-18-7-3-5-9-22(18)29)14-30-24(27(32)33)13-19-15-31-23-10-6-4-8-20(19)23/h3-12,15,24,30-31H,2,13-14,16H2,1H3,(H,32,33)/t24-/m0/s1
• InChIKey: QAVMRBYUXKRXIW-DEOSSOPVSA-N
• XLogP: 5.83
• TPSA: 83.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.42
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of (2S)-2-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid (CID 124546796) is (2S)-2-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid is CCOc1cc(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc(Br)c1OCc1ccccc1F.

What is the InChIKey of (2S)-2-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is QAVMRBYUXKRXIW-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H26BrFN2O4/c1-2-34-25-12-17(11-21(28)26(25)35-16-18-7-3-5-9-22(18)29)14-30-24(27(32)33)13-19-15-31-23-10-6-4-8-20(19)23/h3-12,15,24,30-31H,2,13-14,16H2,1H3,(H,32,33)/t24-/m0/s1.

What are the key properties of (2S)-2-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?

(2S)-2-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 541.42 g/mol, XLogP of 5.83, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 124546796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).