4-[(5R)-6-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-oxa-6-azabicyclo[3.2.2]nonan-5-yl]benzoic acid

C25H28N2O4 — CID 174347568

About 4-[(5R)-6-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-oxa-6-azabicyclo[3.2.2]nonan-5-yl]benzoic acid

4-[(5R)-6-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-oxa-6-azabicyclo[3.2.2]nonan-5-yl]benzoic acid (PubChem CID 174347568) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 4-[(5R)-6-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-oxa-6-azabicyclo[3.2.2]nonan-5-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(5R)-6-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-oxa-6-azabicyclo[3.2.2]nonan-5-yl]benzoic acid
• PubChem CID: 174347568
• Molecular Formula: C25H28N2O4
• Molecular Weight: 420.51 g/mol
• Exact Mass: 420.20
• IUPAC Name: 4-[(5R)-6-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-oxa-6-azabicyclo[3.2.2]nonan-5-yl]benzoic acid
• SMILES: COc1cc(C)c2[nH]ccc2c1CN1CC2CC[C@]1(c1ccc(C(=O)O)cc1)CCO2
• InChI: InChI=1S/C25H28N2O4/c1-16-13-22(30-2)21(20-8-11-26-23(16)20)15-27-14-19-7-9-25(27,10-12-31-19)18-5-3-17(4-6-18)24(28)29/h3-6,8,11,13,19,26H,7,9-10,12,14-15H2,1-2H3,(H,28,29)/t19?,25-/m1/s1
• InChIKey: ROFDEJBPNPNFLT-OPEAARRCSA-N
• XLogP: 4.46
• TPSA: 74.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.51
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(5R)-6-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-oxa-6-azabicyclo[3.2.2]nonan-5-yl]benzoic acid?

The IUPAC name of 4-[(5R)-6-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-oxa-6-azabicyclo[3.2.2]nonan-5-yl]benzoic acid (CID 174347568) is 4-[(5R)-6-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-oxa-6-azabicyclo[3.2.2]nonan-5-yl]benzoic acid.

What is the SMILES notation for 4-[(5R)-6-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-oxa-6-azabicyclo[3.2.2]nonan-5-yl]benzoic acid?

The canonical SMILES for 4-[(5R)-6-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-oxa-6-azabicyclo[3.2.2]nonan-5-yl]benzoic acid is COc1cc(C)c2[nH]ccc2c1CN1CC2CC[C@]1(c1ccc(C(=O)O)cc1)CCO2.

What is the InChIKey of 4-[(5R)-6-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-oxa-6-azabicyclo[3.2.2]nonan-5-yl]benzoic acid?

The InChIKey is ROFDEJBPNPNFLT-OPEAARRCSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-16-13-22(30-2)21(20-8-11-26-23(16)20)15-27-14-19-7-9-25(27,10-12-31-19)18-5-3-17(4-6-18)24(28)29/h3-6,8,11,13,19,26H,7,9-10,12,14-15H2,1-2H3,(H,28,29)/t19?,25-/m1/s1.

What are the key properties of 4-[(5R)-6-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-oxa-6-azabicyclo[3.2.2]nonan-5-yl]benzoic acid?

4-[(5R)-6-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-oxa-6-azabicyclo[3.2.2]nonan-5-yl]benzoic acid has a molecular weight of 420.51 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5R)-6-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-oxa-6-azabicyclo[3.2.2]nonan-5-yl]benzoic acid is sourced from PubChem (CID 174347568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).