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

C26H24BrFN2O4 — CID 124546784

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

(2S)-2-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 124546784) has the molecular formula C26H24BrFN2O4 and a molecular weight of 527.39 g/mol. Its IUPAC name is (2S)-2-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 124546784
• Molecular Formula: C26H24BrFN2O4
• Molecular Weight: 527.39 g/mol
• Exact Mass: 526.09
• IUPAC Name: (2S)-2-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: COc1cc(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc(Br)c1OCc1ccccc1F
• InChI: InChI=1S/C26H24BrFN2O4/c1-33-24-11-16(10-20(27)25(24)34-15-17-6-2-4-8-21(17)28)13-29-23(26(31)32)12-18-14-30-22-9-5-3-7-19(18)22/h2-11,14,23,29-30H,12-13,15H2,1H3,(H,31,32)/t23-/m0/s1
• InChIKey: PCQBHHCSPLDTBY-QHCPKHFHSA-N
• XLogP: 5.44
• TPSA: 83.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.39
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid (CID 124546784) is (2S)-2-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid.

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

The canonical SMILES for (2S)-2-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid is COc1cc(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc(Br)c1OCc1ccccc1F.

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

The InChIKey is PCQBHHCSPLDTBY-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H24BrFN2O4/c1-33-24-11-16(10-20(27)25(24)34-15-17-6-2-4-8-21(17)28)13-29-23(26(31)32)12-18-14-30-22-9-5-3-7-19(18)22/h2-11,14,23,29-30H,12-13,15H2,1H3,(H,31,32)/t23-/m0/s1.

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

(2S)-2-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 527.39 g/mol, XLogP of 5.44, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 124546784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).