4-[(1R,2S,5S)-5-ethoxy-2-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]cyclohexyl]benzoic acid

C25H29NO5 — CID 171842442

About 4-[(1R,2S,5S)-5-ethoxy-2-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]cyclohexyl]benzoic acid

4-[(1R,2S,5S)-5-ethoxy-2-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]cyclohexyl]benzoic acid (PubChem CID 171842442) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is 4-[(1R,2S,5S)-5-ethoxy-2-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]cyclohexyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1R,2S,5S)-5-ethoxy-2-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]cyclohexyl]benzoic acid
• PubChem CID: 171842442
• Molecular Formula: C25H29NO5
• Molecular Weight: 423.51 g/mol
• Exact Mass: 423.20
• IUPAC Name: 4-[(1R,2S,5S)-5-ethoxy-2-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]cyclohexyl]benzoic acid
• SMILES: CCO[C@H]1CC[C@H](Oc2c(OC)cc(C)c3[nH]ccc23)[C@@H](c2ccc(C(=O)O)cc2)C1
• InChI: InChI=1S/C25H29NO5/c1-4-30-18-9-10-21(20(14-18)16-5-7-17(8-6-16)25(27)28)31-24-19-11-12-26-23(19)15(2)13-22(24)29-3/h5-8,11-13,18,20-21,26H,4,9-10,14H2,1-3H3,(H,27,28)/t18-,20+,21-/m0/s1
• InChIKey: BHOREGIFKUOJMD-TYPHKJRUSA-N
• XLogP: 5.30
• TPSA: 80.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.51
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S,5S)-5-ethoxy-2-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]cyclohexyl]benzoic acid?

The IUPAC name of 4-[(1R,2S,5S)-5-ethoxy-2-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]cyclohexyl]benzoic acid (CID 171842442) is 4-[(1R,2S,5S)-5-ethoxy-2-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]cyclohexyl]benzoic acid.

What is the SMILES notation for 4-[(1R,2S,5S)-5-ethoxy-2-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]cyclohexyl]benzoic acid?

The canonical SMILES for 4-[(1R,2S,5S)-5-ethoxy-2-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]cyclohexyl]benzoic acid is CCO[C@H]1CC[C@H](Oc2c(OC)cc(C)c3[nH]ccc23)[C@@H](c2ccc(C(=O)O)cc2)C1.

What is the InChIKey of 4-[(1R,2S,5S)-5-ethoxy-2-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]cyclohexyl]benzoic acid?

The InChIKey is BHOREGIFKUOJMD-TYPHKJRUSA-N. The full InChI is InChI=1S/C25H29NO5/c1-4-30-18-9-10-21(20(14-18)16-5-7-17(8-6-16)25(27)28)31-24-19-11-12-26-23(19)15(2)13-22(24)29-3/h5-8,11-13,18,20-21,26H,4,9-10,14H2,1-3H3,(H,27,28)/t18-,20+,21-/m0/s1.

What are the key properties of 4-[(1R,2S,5S)-5-ethoxy-2-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]cyclohexyl]benzoic acid?

4-[(1R,2S,5S)-5-ethoxy-2-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]cyclohexyl]benzoic acid has a molecular weight of 423.51 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,2S,5S)-5-ethoxy-2-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]cyclohexyl]benzoic acid is sourced from PubChem (CID 171842442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).