4-[(2S,4S)-4-(2-acetamidophenoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid

C31H33N3O5 — CID 175944403

About 4-[(2S,4S)-4-(2-acetamidophenoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid

4-[(2S,4S)-4-(2-acetamidophenoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid (PubChem CID 175944403) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is 4-[(2S,4S)-4-(2-acetamidophenoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(2S,4S)-4-(2-acetamidophenoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
• PubChem CID: 175944403
• Molecular Formula: C31H33N3O5
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.24
• IUPAC Name: 4-[(2S,4S)-4-(2-acetamidophenoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
• SMILES: COc1cc(C)c2[nH]ccc2c1CN1CC[C@H](Oc2ccccc2NC(C)=O)C[C@H]1c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C31H33N3O5/c1-19-16-29(38-3)25(24-12-14-32-30(19)24)18-34-15-13-23(39-28-7-5-4-6-26(28)33-20(2)35)17-27(34)21-8-10-22(11-9-21)31(36)37/h4-12,14,16,23,27,32H,13,15,17-18H2,1-3H3,(H,33,35)(H,36,37)/t23-,27-/m0/s1
• InChIKey: GFFVNHTYZAKSRI-HOFKKMOUSA-N
• XLogP: 5.93
• TPSA: 103.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[(2S,4S)-4-(2-acetamidophenoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid (CID 175944403) is 4-[(2S,4S)-4-(2-acetamidophenoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid.

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

The canonical SMILES for 4-[(2S,4S)-4-(2-acetamidophenoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid is COc1cc(C)c2[nH]ccc2c1CN1CC[C@H](Oc2ccccc2NC(C)=O)C[C@H]1c1ccc(C(=O)O)cc1.

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

The InChIKey is GFFVNHTYZAKSRI-HOFKKMOUSA-N. The full InChI is InChI=1S/C31H33N3O5/c1-19-16-29(38-3)25(24-12-14-32-30(19)24)18-34-15-13-23(39-28-7-5-4-6-26(28)33-20(2)35)17-27(34)21-8-10-22(11-9-21)31(36)37/h4-12,14,16,23,27,32H,13,15,17-18H2,1-3H3,(H,33,35)(H,36,37)/t23-,27-/m0/s1.

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

4-[(2S,4S)-4-(2-acetamidophenoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid has a molecular weight of 527.62 g/mol, XLogP of 5.93, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,4S)-4-(2-acetamidophenoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid is sourced from PubChem (CID 175944403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).