4-[(2R,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(oxetan-3-ylamino)piperidin-2-yl]benzoic acid

C26H31N3O4 — CID 166158220

About 4-[(2R,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(oxetan-3-ylamino)piperidin-2-yl]benzoic acid

4-[(2R,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(oxetan-3-ylamino)piperidin-2-yl]benzoic acid (PubChem CID 166158220) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is 4-[(2R,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(oxetan-3-ylamino)piperidin-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(2R,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(oxetan-3-ylamino)piperidin-2-yl]benzoic acid
• PubChem CID: 166158220
• Molecular Formula: C26H31N3O4
• Molecular Weight: 449.55 g/mol
• Exact Mass: 449.23
• IUPAC Name: 4-[(2R,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(oxetan-3-ylamino)piperidin-2-yl]benzoic acid
• SMILES: COc1cc(C)c2[nH]ccc2c1CN1CC[C@@H](NC2COC2)C[C@@H]1c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C26H31N3O4/c1-16-11-24(32-2)22(21-7-9-27-25(16)21)13-29-10-8-19(28-20-14-33-15-20)12-23(29)17-3-5-18(6-4-17)26(30)31/h3-7,9,11,19-20,23,27-28H,8,10,12-15H2,1-2H3,(H,30,31)/t19-,23-/m1/s1
• InChIKey: WOBXHZSQFOEOQO-AUSIDOKSSA-N
• XLogP: 3.88
• TPSA: 86.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.55
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(oxetan-3-ylamino)piperidin-2-yl]benzoic acid?

The IUPAC name of 4-[(2R,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(oxetan-3-ylamino)piperidin-2-yl]benzoic acid (CID 166158220) is 4-[(2R,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(oxetan-3-ylamino)piperidin-2-yl]benzoic acid.

What is the SMILES notation for 4-[(2R,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(oxetan-3-ylamino)piperidin-2-yl]benzoic acid?

The canonical SMILES for 4-[(2R,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(oxetan-3-ylamino)piperidin-2-yl]benzoic acid is COc1cc(C)c2[nH]ccc2c1CN1CC[C@@H](NC2COC2)C[C@@H]1c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(2R,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(oxetan-3-ylamino)piperidin-2-yl]benzoic acid?

The InChIKey is WOBXHZSQFOEOQO-AUSIDOKSSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-16-11-24(32-2)22(21-7-9-27-25(16)21)13-29-10-8-19(28-20-14-33-15-20)12-23(29)17-3-5-18(6-4-17)26(30)31/h3-7,9,11,19-20,23,27-28H,8,10,12-15H2,1-2H3,(H,30,31)/t19-,23-/m1/s1.

What are the key properties of 4-[(2R,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(oxetan-3-ylamino)piperidin-2-yl]benzoic acid?

4-[(2R,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(oxetan-3-ylamino)piperidin-2-yl]benzoic acid has a molecular weight of 449.55 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(oxetan-3-ylamino)piperidin-2-yl]benzoic acid is sourced from PubChem (CID 166158220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).