3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2,3-dihydroindol-2-yl]methoxy]propanoic acid

C24H20Cl2N4O3 — CID 162749971

About 3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2,3-dihydroindol-2-yl]methoxy]propanoic acid

3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2,3-dihydroindol-2-yl]methoxy]propanoic acid (PubChem CID 162749971) has the molecular formula C24H20Cl2N4O3 and a molecular weight of 483.36 g/mol. Its IUPAC name is 3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2,3-dihydroindol-2-yl]methoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2,3-dihydroindol-2-yl]methoxy]propanoic acid
• PubChem CID: 162749971
• Molecular Formula: C24H20Cl2N4O3
• Molecular Weight: 483.36 g/mol
• Exact Mass: 482.09
• IUPAC Name: 3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2,3-dihydroindol-2-yl]methoxy]propanoic acid
• SMILES: O=C(O)CCOC[C@@H]1Cc2ccccc2N1c1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1
• InChI: InChI=1S/C24H20Cl2N4O3/c25-18-6-5-17-20(29-9-8-27-14-29)12-21(28-24(17)23(18)26)30-16(13-33-10-7-22(31)32)11-15-3-1-2-4-19(15)30/h1-6,8-9,12,14,16H,7,10-11,13H2,(H,31,32)/t16-/m0/s1
• InChIKey: WSVHIZOKGCBROI-INIZCTEOSA-N
• XLogP: 5.28
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.36
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2,3-dihydroindol-2-yl]methoxy]propanoic acid?

The IUPAC name of 3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2,3-dihydroindol-2-yl]methoxy]propanoic acid (CID 162749971) is 3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2,3-dihydroindol-2-yl]methoxy]propanoic acid.

What is the SMILES notation for 3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2,3-dihydroindol-2-yl]methoxy]propanoic acid?

The canonical SMILES for 3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2,3-dihydroindol-2-yl]methoxy]propanoic acid is O=C(O)CCOC[C@@H]1Cc2ccccc2N1c1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1.

What is the InChIKey of 3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2,3-dihydroindol-2-yl]methoxy]propanoic acid?

The InChIKey is WSVHIZOKGCBROI-INIZCTEOSA-N. The full InChI is InChI=1S/C24H20Cl2N4O3/c25-18-6-5-17-20(29-9-8-27-14-29)12-21(28-24(17)23(18)26)30-16(13-33-10-7-22(31)32)11-15-3-1-2-4-19(15)30/h1-6,8-9,12,14,16H,7,10-11,13H2,(H,31,32)/t16-/m0/s1.

What are the key properties of 3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2,3-dihydroindol-2-yl]methoxy]propanoic acid?

3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2,3-dihydroindol-2-yl]methoxy]propanoic acid has a molecular weight of 483.36 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2,3-dihydroindol-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 162749971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).