4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-thiophen-3-ylpiperidin-2-yl]benzoic acid

C27H28N2O3S — CID 170632719

About 4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-thiophen-3-ylpiperidin-2-yl]benzoic acid

4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-thiophen-3-ylpiperidin-2-yl]benzoic acid (PubChem CID 170632719) has the molecular formula C27H28N2O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is 4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-thiophen-3-ylpiperidin-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-thiophen-3-ylpiperidin-2-yl]benzoic acid
• PubChem CID: 170632719
• Molecular Formula: C27H28N2O3S
• Molecular Weight: 460.60 g/mol
• Exact Mass: 460.18
• IUPAC Name: 4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-thiophen-3-ylpiperidin-2-yl]benzoic acid
• SMILES: COc1cc(C)c2[nH]ccc2c1CN1CCC(c2ccsc2)C[C@H]1c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C27H28N2O3S/c1-17-13-25(32-2)23(22-7-10-28-26(17)22)15-29-11-8-20(21-9-12-33-16-21)14-24(29)18-3-5-19(6-4-18)27(30)31/h3-7,9-10,12-13,16,20,24,28H,8,11,14-15H2,1-2H3,(H,30,31)/t20?,24-/m0/s1
• InChIKey: UZEOSVULKAFXLZ-JWIMYKKASA-N
• XLogP: 6.37
• TPSA: 65.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.60
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-thiophen-3-ylpiperidin-2-yl]benzoic acid?

The IUPAC name of 4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-thiophen-3-ylpiperidin-2-yl]benzoic acid (CID 170632719) is 4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-thiophen-3-ylpiperidin-2-yl]benzoic acid.

What is the SMILES notation for 4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-thiophen-3-ylpiperidin-2-yl]benzoic acid?

The canonical SMILES for 4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-thiophen-3-ylpiperidin-2-yl]benzoic acid is COc1cc(C)c2[nH]ccc2c1CN1CCC(c2ccsc2)C[C@H]1c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-thiophen-3-ylpiperidin-2-yl]benzoic acid?

The InChIKey is UZEOSVULKAFXLZ-JWIMYKKASA-N. The full InChI is InChI=1S/C27H28N2O3S/c1-17-13-25(32-2)23(22-7-10-28-26(17)22)15-29-11-8-20(21-9-12-33-16-21)14-24(29)18-3-5-19(6-4-18)27(30)31/h3-7,9-10,12-13,16,20,24,28H,8,11,14-15H2,1-2H3,(H,30,31)/t20?,24-/m0/s1.

What are the key properties of 4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-thiophen-3-ylpiperidin-2-yl]benzoic acid?

4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-thiophen-3-ylpiperidin-2-yl]benzoic acid has a molecular weight of 460.60 g/mol, XLogP of 6.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-thiophen-3-ylpiperidin-2-yl]benzoic acid is sourced from PubChem (CID 170632719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).