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

C26H25BrN2O3 — CID 51993692

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

(2R)-2-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 51993692) has the molecular formula C26H25BrN2O3 and a molecular weight of 493.40 g/mol. Its IUPAC name is (2R)-2-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 51993692
• Molecular Formula: C26H25BrN2O3
• Molecular Weight: 493.40 g/mol
• Exact Mass: 492.10
• IUPAC Name: (2R)-2-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: Cc1cccc(COc2ccc(Br)cc2CN[C@H](Cc2c[nH]c3ccccc23)C(=O)O)c1
• InChI: InChI=1S/C26H25BrN2O3/c1-17-5-4-6-18(11-17)16-32-25-10-9-21(27)12-20(25)15-29-24(26(30)31)13-19-14-28-23-8-3-2-7-22(19)23/h2-12,14,24,28-29H,13,15-16H2,1H3,(H,30,31)/t24-/m1/s1
• InChIKey: VXJPUOYNXBKZFN-XMMPIXPASA-N
• XLogP: 5.60
• 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	493.40
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid (CID 51993692) is (2R)-2-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid.

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

The canonical SMILES for (2R)-2-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid is Cc1cccc(COc2ccc(Br)cc2CN[C@H](Cc2c[nH]c3ccccc23)C(=O)O)c1.

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

The InChIKey is VXJPUOYNXBKZFN-XMMPIXPASA-N. The full InChI is InChI=1S/C26H25BrN2O3/c1-17-5-4-6-18(11-17)16-32-25-10-9-21(27)12-20(25)15-29-24(26(30)31)13-19-14-28-23-8-3-2-7-22(19)23/h2-12,14,24,28-29H,13,15-16H2,1H3,(H,30,31)/t24-/m1/s1.

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

(2R)-2-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 493.40 g/mol, XLogP of 5.60, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 51993692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).