2-[2-[4-[1-(2-ethoxyethyl)-5-fluoroindol-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid;2-[2-[4-[1-(2-ethoxyethyl)-7-methylindol-3-yl]piperidin-1-yl]ethoxy]benzoic acid

C54H67FN4O9 — CID 159698935

About 2-[2-[4-[1-(2-ethoxyethyl)-5-fluoroindol-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid;2-[2-[4-[1-(2-ethoxyethyl)-7-methylindol-3-yl]piperidin-1-yl]ethoxy]benzoic acid

2-[2-[4-[1-(2-ethoxyethyl)-5-fluoroindol-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid;2-[2-[4-[1-(2-ethoxyethyl)-7-methylindol-3-yl]piperidin-1-yl]ethoxy]benzoic acid (PubChem CID 159698935) has the molecular formula C54H67FN4O9 and a molecular weight of 935.15 g/mol. Its IUPAC name is 2-[2-[4-[1-(2-ethoxyethyl)-5-fluoroindol-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid;2-[2-[4-[1-(2-ethoxyethyl)-7-methylindol-3-yl]piperidin-1-yl]ethoxy]benzoic acid.

Molecular Properties

• Compound Name: 2-[2-[4-[1-(2-ethoxyethyl)-5-fluoroindol-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid;2-[2-[4-[1-(2-ethoxyethyl)-7-methylindol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
• PubChem CID: 159698935
• Molecular Formula: C54H67FN4O9
• Molecular Weight: 935.15 g/mol
• Exact Mass: 934.49
• IUPAC Name: 2-[2-[4-[1-(2-ethoxyethyl)-5-fluoroindol-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid;2-[2-[4-[1-(2-ethoxyethyl)-7-methylindol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
• SMILES: CCOCCn1cc(C2CCN(CCOc3cc(OC)ccc3C(=O)O)CC2)c2cc(F)ccc21.CCOCCn1cc(C2CCN(CCOc3ccccc3C(=O)O)CC2)c2cccc(C)c21
• InChI: InChI=1S/C27H33FN2O5.C27H34N2O4/c1-3-34-14-13-30-18-24(23-16-20(28)4-7-25(23)30)19-8-10-29(11-9-19)12-15-35-26-17-21(33-2)5-6-22(26)27(31)32;1-3-32-17-16-29-19-24(22-9-6-7-20(2)26(22)29)21-11-13-28(14-12-21)15-18-33-25-10-5-4-8-23(25)27(30)31/h4-7,16-19H,3,8-15H2,1-2H3,(H,31,32);4-10,19,21H,3,11-18H2,1-2H3,(H,30,31)
• InChIKey: MXJHLPMXKMQGJW-UHFFFAOYSA-N
• XLogP: 9.72
• TPSA: 137.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.15
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[1-(2-ethoxyethyl)-5-fluoroindol-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid;2-[2-[4-[1-(2-ethoxyethyl)-7-methylindol-3-yl]piperidin-1-yl]ethoxy]benzoic acid?

The IUPAC name of 2-[2-[4-[1-(2-ethoxyethyl)-5-fluoroindol-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid;2-[2-[4-[1-(2-ethoxyethyl)-7-methylindol-3-yl]piperidin-1-yl]ethoxy]benzoic acid (CID 159698935) is 2-[2-[4-[1-(2-ethoxyethyl)-5-fluoroindol-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid;2-[2-[4-[1-(2-ethoxyethyl)-7-methylindol-3-yl]piperidin-1-yl]ethoxy]benzoic acid.

What is the SMILES notation for 2-[2-[4-[1-(2-ethoxyethyl)-5-fluoroindol-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid;2-[2-[4-[1-(2-ethoxyethyl)-7-methylindol-3-yl]piperidin-1-yl]ethoxy]benzoic acid?

The canonical SMILES for 2-[2-[4-[1-(2-ethoxyethyl)-5-fluoroindol-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid;2-[2-[4-[1-(2-ethoxyethyl)-7-methylindol-3-yl]piperidin-1-yl]ethoxy]benzoic acid is CCOCCn1cc(C2CCN(CCOc3cc(OC)ccc3C(=O)O)CC2)c2cc(F)ccc21.CCOCCn1cc(C2CCN(CCOc3ccccc3C(=O)O)CC2)c2cccc(C)c21.

What is the InChIKey of 2-[2-[4-[1-(2-ethoxyethyl)-5-fluoroindol-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid;2-[2-[4-[1-(2-ethoxyethyl)-7-methylindol-3-yl]piperidin-1-yl]ethoxy]benzoic acid?

The InChIKey is MXJHLPMXKMQGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN2O5.C27H34N2O4/c1-3-34-14-13-30-18-24(23-16-20(28)4-7-25(23)30)19-8-10-29(11-9-19)12-15-35-26-17-21(33-2)5-6-22(26)27(31)32;1-3-32-17-16-29-19-24(22-9-6-7-20(2)26(22)29)21-11-13-28(14-12-21)15-18-33-25-10-5-4-8-23(25)27(30)31/h4-7,16-19H,3,8-15H2,1-2H3,(H,31,32);4-10,19,21H,3,11-18H2,1-2H3,(H,30,31).

What are the key properties of 2-[2-[4-[1-(2-ethoxyethyl)-5-fluoroindol-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid;2-[2-[4-[1-(2-ethoxyethyl)-7-methylindol-3-yl]piperidin-1-yl]ethoxy]benzoic acid?

2-[2-[4-[1-(2-ethoxyethyl)-5-fluoroindol-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid;2-[2-[4-[1-(2-ethoxyethyl)-7-methylindol-3-yl]piperidin-1-yl]ethoxy]benzoic acid has a molecular weight of 935.15 g/mol, XLogP of 9.72, 21 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[1-(2-ethoxyethyl)-5-fluoroindol-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid;2-[2-[4-[1-(2-ethoxyethyl)-7-methylindol-3-yl]piperidin-1-yl]ethoxy]benzoic acid is sourced from PubChem (CID 159698935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).