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

C28H35N3O3 — CID 166158259

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

4-[(2S,4S)-4-[(cyclobutylamino)methyl]-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid (PubChem CID 166158259) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is 4-[(2S,4S)-4-[(cyclobutylamino)methyl]-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(2S,4S)-4-[(cyclobutylamino)methyl]-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
• PubChem CID: 166158259
• Molecular Formula: C28H35N3O3
• Molecular Weight: 461.61 g/mol
• Exact Mass: 461.27
• IUPAC Name: 4-[(2S,4S)-4-[(cyclobutylamino)methyl]-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
• SMILES: COc1cc(C)c2[nH]ccc2c1CN1CC[C@H](CNC2CCC2)C[C@H]1c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C28H35N3O3/c1-18-14-26(34-2)24(23-10-12-29-27(18)23)17-31-13-11-19(16-30-22-4-3-5-22)15-25(31)20-6-8-21(9-7-20)28(32)33/h6-10,12,14,19,22,25,29-30H,3-5,11,13,15-17H2,1-2H3,(H,32,33)/t19-,25-/m0/s1
• InChIKey: GIYAIBRZQNULPN-DFBJGRDBSA-N
• XLogP: 5.28
• TPSA: 77.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.61
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[(2S,4S)-4-[(cyclobutylamino)methyl]-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid (CID 166158259) is 4-[(2S,4S)-4-[(cyclobutylamino)methyl]-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-[(cyclobutylamino)methyl]-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?

The canonical SMILES for 4-[(2S,4S)-4-[(cyclobutylamino)methyl]-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid is COc1cc(C)c2[nH]ccc2c1CN1CC[C@H](CNC2CCC2)C[C@H]1c1ccc(C(=O)O)cc1.

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

The InChIKey is GIYAIBRZQNULPN-DFBJGRDBSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-18-14-26(34-2)24(23-10-12-29-27(18)23)17-31-13-11-19(16-30-22-4-3-5-22)15-25(31)20-6-8-21(9-7-20)28(32)33/h6-10,12,14,19,22,25,29-30H,3-5,11,13,15-17H2,1-2H3,(H,32,33)/t19-,25-/m0/s1.

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

4-[(2S,4S)-4-[(cyclobutylamino)methyl]-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid has a molecular weight of 461.61 g/mol, XLogP of 5.28, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,4S)-4-[(cyclobutylamino)methyl]-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid is sourced from PubChem (CID 166158259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).