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

C26H24Cl2N2O4 — CID 51987786

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

(2R)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 51987786) has the molecular formula C26H24Cl2N2O4 and a molecular weight of 499.39 g/mol. Its IUPAC name is (2R)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 51987786
• Molecular Formula: C26H24Cl2N2O4
• Molecular Weight: 499.39 g/mol
• Exact Mass: 498.11
• IUPAC Name: (2R)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: COc1cc(CN[C@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C26H24Cl2N2O4/c1-33-25-11-16(7-9-24(25)34-15-17-6-8-20(27)21(28)10-17)13-29-23(26(31)32)12-18-14-30-22-5-3-2-4-19(18)22/h2-11,14,23,29-30H,12-13,15H2,1H3,(H,31,32)/t23-/m1/s1
• InChIKey: WEIVGNUBUCZVLT-HSZRJFAPSA-N
• XLogP: 5.85
• 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	499.39
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid (CID 51987786) is (2R)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid.

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

The canonical SMILES for (2R)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid is COc1cc(CN[C@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc1OCc1ccc(Cl)c(Cl)c1.

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

The InChIKey is WEIVGNUBUCZVLT-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H24Cl2N2O4/c1-33-25-11-16(7-9-24(25)34-15-17-6-8-20(27)21(28)10-17)13-29-23(26(31)32)12-18-14-30-22-5-3-2-4-19(18)22/h2-11,14,23,29-30H,12-13,15H2,1H3,(H,31,32)/t23-/m1/s1.

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

(2R)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 499.39 g/mol, XLogP of 5.85, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 51987786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).