(2R)-2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid

C26H24ClFN2O4 — CID 51987966

About (2R)-2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid

(2R)-2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 51987966) has the molecular formula C26H24ClFN2O4 and a molecular weight of 482.94 g/mol. Its IUPAC name is (2R)-2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 51987966
• Molecular Formula: C26H24ClFN2O4
• Molecular Weight: 482.94 g/mol
• Exact Mass: 482.14
• IUPAC Name: (2R)-2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: COc1cccc(CN[C@H](Cc2c[nH]c3ccccc23)C(=O)O)c1OCc1ccc(F)cc1Cl
• InChI: InChI=1S/C26H24ClFN2O4/c1-33-24-8-4-5-16(25(24)34-15-17-9-10-19(28)12-21(17)27)13-30-23(26(31)32)11-18-14-29-22-7-3-2-6-20(18)22/h2-10,12,14,23,29-30H,11,13,15H2,1H3,(H,31,32)/t23-/m1/s1
• InChIKey: UYCZSTAZEVUGEE-HSZRJFAPSA-N
• XLogP: 5.33
• TPSA: 83.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.94
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid (CID 51987966) is (2R)-2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid.

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

The canonical SMILES for (2R)-2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid is COc1cccc(CN[C@H](Cc2c[nH]c3ccccc23)C(=O)O)c1OCc1ccc(F)cc1Cl.

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

The InChIKey is UYCZSTAZEVUGEE-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H24ClFN2O4/c1-33-24-8-4-5-16(25(24)34-15-17-9-10-19(28)12-21(17)27)13-30-23(26(31)32)11-18-14-29-22-7-3-2-6-20(18)22/h2-10,12,14,23,29-30H,11,13,15H2,1H3,(H,31,32)/t23-/m1/s1.

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

(2R)-2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 482.94 g/mol, XLogP of 5.33, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 51987966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).