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

C26H30N2O3 — CID 166158625

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

4-[(2R,4R)-4-cyclopropyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid (PubChem CID 166158625) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 4-[(2R,4R)-4-cyclopropyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(2R,4R)-4-cyclopropyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
• PubChem CID: 166158625
• Molecular Formula: C26H30N2O3
• Molecular Weight: 418.54 g/mol
• Exact Mass: 418.23
• IUPAC Name: 4-[(2R,4R)-4-cyclopropyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
• SMILES: COc1cc(C)c2[nH]ccc2c1CN1CC[C@@H](C2CC2)C[C@@H]1c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C26H30N2O3/c1-16-13-24(31-2)22(21-9-11-27-25(16)21)15-28-12-10-20(17-3-4-17)14-23(28)18-5-7-19(8-6-18)26(29)30/h5-9,11,13,17,20,23,27H,3-4,10,12,14-15H2,1-2H3,(H,29,30)/t20-,23-/m1/s1
• InChIKey: VHBASIXWLLDPFC-NFBKMPQASA-N
• XLogP: 5.55
• TPSA: 65.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.54
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 4-[(2R,4R)-4-cyclopropyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid (CID 166158625) is 4-[(2R,4R)-4-cyclopropyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid.

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

The canonical SMILES for 4-[(2R,4R)-4-cyclopropyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid is COc1cc(C)c2[nH]ccc2c1CN1CC[C@@H](C2CC2)C[C@@H]1c1ccc(C(=O)O)cc1.

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

The InChIKey is VHBASIXWLLDPFC-NFBKMPQASA-N. The full InChI is InChI=1S/C26H30N2O3/c1-16-13-24(31-2)22(21-9-11-27-25(16)21)15-28-12-10-20(17-3-4-17)14-23(28)18-5-7-19(8-6-18)26(29)30/h5-9,11,13,17,20,23,27H,3-4,10,12,14-15H2,1-2H3,(H,29,30)/t20-,23-/m1/s1.

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

4-[(2R,4R)-4-cyclopropyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid has a molecular weight of 418.54 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,4R)-4-cyclopropyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid is sourced from PubChem (CID 166158625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).