4-[(2R,4R)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,6-dimethylpiperidin-2-yl]benzoic acid

C27H34N2O4 — CID 171414286

About 4-[(2R,4R)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,6-dimethylpiperidin-2-yl]benzoic acid

4-[(2R,4R)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,6-dimethylpiperidin-2-yl]benzoic acid (PubChem CID 171414286) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is 4-[(2R,4R)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,6-dimethylpiperidin-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(2R,4R)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,6-dimethylpiperidin-2-yl]benzoic acid
• PubChem CID: 171414286
• Molecular Formula: C27H34N2O4
• Molecular Weight: 450.58 g/mol
• Exact Mass: 450.25
• IUPAC Name: 4-[(2R,4R)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,6-dimethylpiperidin-2-yl]benzoic acid
• SMILES: CCO[C@@H]1C[C@H](c2ccc(C(=O)O)cc2)N(Cc2c(OC)cc(C)c3[nH]ccc23)C(C)(C)C1
• InChI: InChI=1S/C27H34N2O4/c1-6-33-20-14-23(18-7-9-19(10-8-18)26(30)31)29(27(3,4)15-20)16-22-21-11-12-28-25(21)17(2)13-24(22)32-5/h7-13,20,23,28H,6,14-16H2,1-5H3,(H,30,31)/t20-,23-/m1/s1
• InChIKey: VWQVHVUTIWYZJS-NFBKMPQASA-N
• XLogP: 5.70
• 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	450.58
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4R)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,6-dimethylpiperidin-2-yl]benzoic acid?

The IUPAC name of 4-[(2R,4R)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,6-dimethylpiperidin-2-yl]benzoic acid (CID 171414286) is 4-[(2R,4R)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,6-dimethylpiperidin-2-yl]benzoic acid.

What is the SMILES notation for 4-[(2R,4R)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,6-dimethylpiperidin-2-yl]benzoic acid?

The canonical SMILES for 4-[(2R,4R)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,6-dimethylpiperidin-2-yl]benzoic acid is CCO[C@@H]1C[C@H](c2ccc(C(=O)O)cc2)N(Cc2c(OC)cc(C)c3[nH]ccc23)C(C)(C)C1.

What is the InChIKey of 4-[(2R,4R)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,6-dimethylpiperidin-2-yl]benzoic acid?

The InChIKey is VWQVHVUTIWYZJS-NFBKMPQASA-N. The full InChI is InChI=1S/C27H34N2O4/c1-6-33-20-14-23(18-7-9-19(10-8-18)26(30)31)29(27(3,4)15-20)16-22-21-11-12-28-25(21)17(2)13-24(22)32-5/h7-13,20,23,28H,6,14-16H2,1-5H3,(H,30,31)/t20-,23-/m1/s1.

What are the key properties of 4-[(2R,4R)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,6-dimethylpiperidin-2-yl]benzoic acid?

4-[(2R,4R)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,6-dimethylpiperidin-2-yl]benzoic acid has a molecular weight of 450.58 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,4R)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,6-dimethylpiperidin-2-yl]benzoic acid is sourced from PubChem (CID 171414286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).