(2S)-2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid

C26H25ClN2O4 — CID 51987628

About (2S)-2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 51987628) has the molecular formula C26H25ClN2O4 and a molecular weight of 464.95 g/mol. Its IUPAC name is (2S)-2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 51987628
• Molecular Formula: C26H25ClN2O4
• Molecular Weight: 464.95 g/mol
• Exact Mass: 464.15
• IUPAC Name: (2S)-2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: COc1cc(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc(Cl)c1OCc1ccccc1
• InChI: InChI=1S/C26H25ClN2O4/c1-32-24-12-18(11-21(27)25(24)33-16-17-7-3-2-4-8-17)14-28-23(26(30)31)13-19-15-29-22-10-6-5-9-20(19)22/h2-12,15,23,28-29H,13-14,16H2,1H3,(H,30,31)/t23-/m0/s1
• InChIKey: AVZMODGFQCGIEK-QHCPKHFHSA-N
• XLogP: 5.19
• TPSA: 83.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.95
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of (2S)-2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid (CID 51987628) is (2S)-2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2S)-2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid is COc1cc(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc(Cl)c1OCc1ccccc1.

What is the InChIKey of (2S)-2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is AVZMODGFQCGIEK-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H25ClN2O4/c1-32-24-12-18(11-21(27)25(24)33-16-17-7-3-2-4-8-17)14-28-23(26(30)31)13-19-15-29-22-10-6-5-9-20(19)22/h2-12,15,23,28-29H,13-14,16H2,1H3,(H,30,31)/t23-/m0/s1.

What are the key properties of (2S)-2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid?

(2S)-2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 464.95 g/mol, XLogP of 5.19, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 51987628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).