4-[(3R,5R)-3-ethoxy-9-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-9-azabicyclo[3.3.1]nonan-1-yl]benzoic acid

C28H34N2O4 — CID 174347900

About 4-[(3R,5R)-3-ethoxy-9-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-9-azabicyclo[3.3.1]nonan-1-yl]benzoic acid

4-[(3R,5R)-3-ethoxy-9-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-9-azabicyclo[3.3.1]nonan-1-yl]benzoic acid (PubChem CID 174347900) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is 4-[(3R,5R)-3-ethoxy-9-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-9-azabicyclo[3.3.1]nonan-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(3R,5R)-3-ethoxy-9-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-9-azabicyclo[3.3.1]nonan-1-yl]benzoic acid
• PubChem CID: 174347900
• Molecular Formula: C28H34N2O4
• Molecular Weight: 462.59 g/mol
• Exact Mass: 462.25
• IUPAC Name: 4-[(3R,5R)-3-ethoxy-9-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-9-azabicyclo[3.3.1]nonan-1-yl]benzoic acid
• SMILES: CCO[C@@H]1C[C@H]2CCCC(c3ccc(C(=O)O)cc3)(C1)N2Cc1c(OC)cc(C)c2[nH]ccc12
• InChI: InChI=1S/C28H34N2O4/c1-4-34-22-15-21-6-5-12-28(16-22,20-9-7-19(8-10-20)27(31)32)30(21)17-24-23-11-13-29-26(23)18(2)14-25(24)33-3/h7-11,13-14,21-22,29H,4-6,12,15-17H2,1-3H3,(H,31,32)/t21-,22-,28?/m1/s1
• InChIKey: RWMWSBIGOUYGRV-FAVQVMMGSA-N
• XLogP: 5.63
• TPSA: 74.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.59
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5R)-3-ethoxy-9-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-9-azabicyclo[3.3.1]nonan-1-yl]benzoic acid?

The IUPAC name of 4-[(3R,5R)-3-ethoxy-9-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-9-azabicyclo[3.3.1]nonan-1-yl]benzoic acid (CID 174347900) is 4-[(3R,5R)-3-ethoxy-9-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-9-azabicyclo[3.3.1]nonan-1-yl]benzoic acid.

What is the SMILES notation for 4-[(3R,5R)-3-ethoxy-9-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-9-azabicyclo[3.3.1]nonan-1-yl]benzoic acid?

The canonical SMILES for 4-[(3R,5R)-3-ethoxy-9-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-9-azabicyclo[3.3.1]nonan-1-yl]benzoic acid is CCO[C@@H]1C[C@H]2CCCC(c3ccc(C(=O)O)cc3)(C1)N2Cc1c(OC)cc(C)c2[nH]ccc12.

What is the InChIKey of 4-[(3R,5R)-3-ethoxy-9-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-9-azabicyclo[3.3.1]nonan-1-yl]benzoic acid?

The InChIKey is RWMWSBIGOUYGRV-FAVQVMMGSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-4-34-22-15-21-6-5-12-28(16-22,20-9-7-19(8-10-20)27(31)32)30(21)17-24-23-11-13-29-26(23)18(2)14-25(24)33-3/h7-11,13-14,21-22,29H,4-6,12,15-17H2,1-3H3,(H,31,32)/t21-,22-,28?/m1/s1.

What are the key properties of 4-[(3R,5R)-3-ethoxy-9-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-9-azabicyclo[3.3.1]nonan-1-yl]benzoic acid?

4-[(3R,5R)-3-ethoxy-9-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-9-azabicyclo[3.3.1]nonan-1-yl]benzoic acid has a molecular weight of 462.59 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R,5R)-3-ethoxy-9-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-9-azabicyclo[3.3.1]nonan-1-yl]benzoic acid is sourced from PubChem (CID 174347900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).