(2R)-2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid

C27H27BrN2O4 — CID 51991246

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

(2R)-2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 51991246) has the molecular formula C27H27BrN2O4 and a molecular weight of 523.43 g/mol. Its IUPAC name is (2R)-2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 51991246
• Molecular Formula: C27H27BrN2O4
• Molecular Weight: 523.43 g/mol
• Exact Mass: 522.12
• IUPAC Name: (2R)-2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: COc1cc(CN[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc(Br)c1OCc1cccc(C)c1
• InChI: InChI=1S/C27H27BrN2O4/c1-17-6-5-7-18(10-17)16-34-26-22(28)11-19(12-25(26)33-2)14-29-24(27(31)32)13-20-15-30-23-9-4-3-8-21(20)23/h3-12,15,24,29-30H,13-14,16H2,1-2H3,(H,31,32)/t24-/m1/s1
• InChIKey: RELDUJRHXPEFJI-XMMPIXPASA-N
• XLogP: 5.61
• 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	523.43
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid (CID 51991246) is (2R)-2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid.

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

The canonical SMILES for (2R)-2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid is COc1cc(CN[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc(Br)c1OCc1cccc(C)c1.

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

The InChIKey is RELDUJRHXPEFJI-XMMPIXPASA-N. The full InChI is InChI=1S/C27H27BrN2O4/c1-17-6-5-7-18(10-17)16-34-26-22(28)11-19(12-25(26)33-2)14-29-24(27(31)32)13-20-15-30-23-9-4-3-8-21(20)23/h3-12,15,24,29-30H,13-14,16H2,1-2H3,(H,31,32)/t24-/m1/s1.

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

(2R)-2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 523.43 g/mol, XLogP of 5.61, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 51991246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).