4-[(1R,3S)-3-ethoxy-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-1-yl]benzoic acid

C27H32N2O4 — CID 169049767

About 4-[(1R,3S)-3-ethoxy-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-1-yl]benzoic acid

4-[(1R,3S)-3-ethoxy-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-1-yl]benzoic acid (PubChem CID 169049767) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is 4-[(1R,3S)-3-ethoxy-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1R,3S)-3-ethoxy-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-1-yl]benzoic acid
• PubChem CID: 169049767
• Molecular Formula: C27H32N2O4
• Molecular Weight: 448.56 g/mol
• Exact Mass: 448.24
• IUPAC Name: 4-[(1R,3S)-3-ethoxy-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-1-yl]benzoic acid
• SMILES: CCO[C@H]1CC2CC[C@](c3ccc(C(=O)O)cc3)(C1)N2Cc1c(OC)cc(C)c2[nH]ccc12
• InChI: InChI=1S/C27H32N2O4/c1-4-33-21-14-20-9-11-27(15-21,19-7-5-18(6-8-19)26(30)31)29(20)16-23-22-10-12-28-25(22)17(2)13-24(23)32-3/h5-8,10,12-13,20-21,28H,4,9,11,14-16H2,1-3H3,(H,30,31)/t20?,21-,27+/m0/s1
• InChIKey: USZDOLCJBNEKDL-COWGUHPFSA-N
• XLogP: 5.24
• TPSA: 74.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.56
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3S)-3-ethoxy-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-1-yl]benzoic acid?

The IUPAC name of 4-[(1R,3S)-3-ethoxy-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-1-yl]benzoic acid (CID 169049767) is 4-[(1R,3S)-3-ethoxy-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-1-yl]benzoic acid.

What is the SMILES notation for 4-[(1R,3S)-3-ethoxy-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-1-yl]benzoic acid?

The canonical SMILES for 4-[(1R,3S)-3-ethoxy-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-1-yl]benzoic acid is CCO[C@H]1CC2CC[C@](c3ccc(C(=O)O)cc3)(C1)N2Cc1c(OC)cc(C)c2[nH]ccc12.

What is the InChIKey of 4-[(1R,3S)-3-ethoxy-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-1-yl]benzoic acid?

The InChIKey is USZDOLCJBNEKDL-COWGUHPFSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-4-33-21-14-20-9-11-27(15-21,19-7-5-18(6-8-19)26(30)31)29(20)16-23-22-10-12-28-25(22)17(2)13-24(23)32-3/h5-8,10,12-13,20-21,28H,4,9,11,14-16H2,1-3H3,(H,30,31)/t20?,21-,27+/m0/s1.

What are the key properties of 4-[(1R,3S)-3-ethoxy-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-1-yl]benzoic acid?

4-[(1R,3S)-3-ethoxy-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-1-yl]benzoic acid has a molecular weight of 448.56 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,3S)-3-ethoxy-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-1-yl]benzoic acid is sourced from PubChem (CID 169049767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).