(2S)-2-[(3,5-dichloro-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid

C21H22Cl2N2O3 — CID 29225327

About (2S)-2-[(3,5-dichloro-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[(3,5-dichloro-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 29225327) has the molecular formula C21H22Cl2N2O3 and a molecular weight of 421.32 g/mol. Its IUPAC name is (2S)-2-[(3,5-dichloro-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(3,5-dichloro-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 29225327
• Molecular Formula: C21H22Cl2N2O3
• Molecular Weight: 421.32 g/mol
• Exact Mass: 420.10
• IUPAC Name: (2S)-2-[(3,5-dichloro-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CCCOc1c(Cl)cc(Cl)cc1CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C21H22Cl2N2O3/c1-2-7-28-20-14(8-15(22)10-17(20)23)12-25-19(21(26)27)9-13-11-24-18-6-4-3-5-16(13)18/h3-6,8,10-11,19,24-25H,2,7,9,12H2,1H3,(H,26,27)/t19-/m0/s1
• InChIKey: JEDGECIRPFWVDI-IBGZPJMESA-N
• XLogP: 5.05
• TPSA: 74.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.32
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-dichloro-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of (2S)-2-[(3,5-dichloro-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid (CID 29225327) is (2S)-2-[(3,5-dichloro-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[(3,5-dichloro-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2S)-2-[(3,5-dichloro-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid is CCCOc1c(Cl)cc(Cl)cc1CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of (2S)-2-[(3,5-dichloro-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is JEDGECIRPFWVDI-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22Cl2N2O3/c1-2-7-28-20-14(8-15(22)10-17(20)23)12-25-19(21(26)27)9-13-11-24-18-6-4-3-5-16(13)18/h3-6,8,10-11,19,24-25H,2,7,9,12H2,1H3,(H,26,27)/t19-/m0/s1.

What are the key properties of (2S)-2-[(3,5-dichloro-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid?

(2S)-2-[(3,5-dichloro-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 421.32 g/mol, XLogP of 5.05, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3,5-dichloro-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 29225327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).