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

C25H22BrFN2O3 — CID 51987604

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

(2S)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 51987604) has the molecular formula C25H22BrFN2O3 and a molecular weight of 497.36 g/mol. Its IUPAC name is (2S)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 51987604
• Molecular Formula: C25H22BrFN2O3
• Molecular Weight: 497.36 g/mol
• Exact Mass: 496.08
• IUPAC Name: (2S)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: O=C(O)[C@H](Cc1c[nH]c2ccccc12)NCc1cc(Br)ccc1OCc1ccccc1F
• InChI: InChI=1S/C25H22BrFN2O3/c26-19-9-10-24(32-15-16-5-1-3-7-21(16)27)18(11-19)14-29-23(25(30)31)12-17-13-28-22-8-4-2-6-20(17)22/h1-11,13,23,28-29H,12,14-15H2,(H,30,31)/t23-/m0/s1
• InChIKey: SJRWKQVPWUYQBB-QHCPKHFHSA-N
• XLogP: 5.43
• TPSA: 74.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.36
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid (CID 51987604) is (2S)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid.

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

The canonical SMILES for (2S)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid is O=C(O)[C@H](Cc1c[nH]c2ccccc12)NCc1cc(Br)ccc1OCc1ccccc1F.

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

The InChIKey is SJRWKQVPWUYQBB-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H22BrFN2O3/c26-19-9-10-24(32-15-16-5-1-3-7-21(16)27)18(11-19)14-29-23(25(30)31)12-17-13-28-22-8-4-2-6-20(17)22/h1-11,13,23,28-29H,12,14-15H2,(H,30,31)/t23-/m0/s1.

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

(2S)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 497.36 g/mol, XLogP of 5.43, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 51987604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).