(2R)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid

C27H26ClFN2O4 — CID 51992799

About (2R)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid

(2R)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 51992799) has the molecular formula C27H26ClFN2O4 and a molecular weight of 496.97 g/mol. Its IUPAC name is (2R)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 51992799
• Molecular Formula: C27H26ClFN2O4
• Molecular Weight: 496.97 g/mol
• Exact Mass: 496.16
• IUPAC Name: (2R)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CCOc1cc(CN[C@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc1OCc1c(F)cccc1Cl
• InChI: InChI=1S/C27H26ClFN2O4/c1-2-34-26-12-17(10-11-25(26)35-16-20-21(28)7-5-8-22(20)29)14-30-24(27(32)33)13-18-15-31-23-9-4-3-6-19(18)23/h3-12,15,24,30-31H,2,13-14,16H2,1H3,(H,32,33)/t24-/m1/s1
• InChIKey: DJVFBLZROBGESM-XMMPIXPASA-N
• XLogP: 5.72
• TPSA: 83.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.97
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of (2R)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid (CID 51992799) is (2R)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2R)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2R)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid is CCOc1cc(CN[C@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc1OCc1c(F)cccc1Cl.

What is the InChIKey of (2R)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is DJVFBLZROBGESM-XMMPIXPASA-N. The full InChI is InChI=1S/C27H26ClFN2O4/c1-2-34-26-12-17(10-11-25(26)35-16-20-21(28)7-5-8-22(20)29)14-30-24(27(32)33)13-18-15-31-23-9-4-3-6-19(18)23/h3-12,15,24,30-31H,2,13-14,16H2,1H3,(H,32,33)/t24-/m1/s1.

What are the key properties of (2R)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?

(2R)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 496.97 g/mol, XLogP of 5.72, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 51992799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).