4-[2-[3,5-dichloro-2-[(4-ethoxy-2,3-dihydroindol-1-yl)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid

C25H24Cl2N2O4 — CID 58215917

About 4-[2-[3,5-dichloro-2-[(4-ethoxy-2,3-dihydroindol-1-yl)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid

4-[2-[3,5-dichloro-2-[(4-ethoxy-2,3-dihydroindol-1-yl)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid (PubChem CID 58215917) has the molecular formula C25H24Cl2N2O4 and a molecular weight of 487.38 g/mol. Its IUPAC name is 4-[2-[3,5-dichloro-2-[(4-ethoxy-2,3-dihydroindol-1-yl)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[3,5-dichloro-2-[(4-ethoxy-2,3-dihydroindol-1-yl)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid
• PubChem CID: 58215917
• Molecular Formula: C25H24Cl2N2O4
• Molecular Weight: 487.38 g/mol
• Exact Mass: 486.11
• IUPAC Name: 4-[2-[3,5-dichloro-2-[(4-ethoxy-2,3-dihydroindol-1-yl)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid
• SMILES: CCOc1cccc2c1CCN2Cc1c(Cl)cc(Cl)c(=O)n1CCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C25H24Cl2N2O4/c1-2-33-23-5-3-4-21-18(23)11-12-28(21)15-22-19(26)14-20(27)24(30)29(22)13-10-16-6-8-17(9-7-16)25(31)32/h3-9,14H,2,10-13,15H2,1H3,(H,31,32)
• InChIKey: FBPLBSHEQILUKI-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 71.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.38
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,5-dichloro-2-[(4-ethoxy-2,3-dihydroindol-1-yl)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid?

The IUPAC name of 4-[2-[3,5-dichloro-2-[(4-ethoxy-2,3-dihydroindol-1-yl)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid (CID 58215917) is 4-[2-[3,5-dichloro-2-[(4-ethoxy-2,3-dihydroindol-1-yl)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid.

What is the SMILES notation for 4-[2-[3,5-dichloro-2-[(4-ethoxy-2,3-dihydroindol-1-yl)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid?

The canonical SMILES for 4-[2-[3,5-dichloro-2-[(4-ethoxy-2,3-dihydroindol-1-yl)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid is CCOc1cccc2c1CCN2Cc1c(Cl)cc(Cl)c(=O)n1CCc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[2-[3,5-dichloro-2-[(4-ethoxy-2,3-dihydroindol-1-yl)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid?

The InChIKey is FBPLBSHEQILUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N2O4/c1-2-33-23-5-3-4-21-18(23)11-12-28(21)15-22-19(26)14-20(27)24(30)29(22)13-10-16-6-8-17(9-7-16)25(31)32/h3-9,14H,2,10-13,15H2,1H3,(H,31,32).

What are the key properties of 4-[2-[3,5-dichloro-2-[(4-ethoxy-2,3-dihydroindol-1-yl)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid?

4-[2-[3,5-dichloro-2-[(4-ethoxy-2,3-dihydroindol-1-yl)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid has a molecular weight of 487.38 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3,5-dichloro-2-[(4-ethoxy-2,3-dihydroindol-1-yl)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid is sourced from PubChem (CID 58215917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).