5-[(2S,4S)-1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]pyridine-2-carboxylic acid

C25H29N3O3 — CID 121362594

About 5-[(2S,4S)-1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]pyridine-2-carboxylic acid

5-[(2S,4S)-1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]pyridine-2-carboxylic acid (PubChem CID 121362594) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 5-[(2S,4S)-1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(2S,4S)-1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]pyridine-2-carboxylic acid
• PubChem CID: 121362594
• Molecular Formula: C25H29N3O3
• Molecular Weight: 419.53 g/mol
• Exact Mass: 419.22
• IUPAC Name: 5-[(2S,4S)-1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]pyridine-2-carboxylic acid
• SMILES: CO[C@H]1CCN(Cc2c(C3CC3)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)nc2)C1
• InChI: InChI=1S/C25H29N3O3/c1-15-11-20(16-3-4-16)21(19-7-9-26-24(15)19)14-28-10-8-18(31-2)12-23(28)17-5-6-22(25(29)30)27-13-17/h5-7,9,11,13,16,18,23,26H,3-4,8,10,12,14H2,1-2H3,(H,29,30)/t18-,23-/m0/s1
• InChIKey: LLFJQBNRYWKMTC-MBSDFSHPSA-N
• XLogP: 4.80
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.53
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,4S)-1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]pyridine-2-carboxylic acid?

The IUPAC name of 5-[(2S,4S)-1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]pyridine-2-carboxylic acid (CID 121362594) is 5-[(2S,4S)-1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 5-[(2S,4S)-1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 5-[(2S,4S)-1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]pyridine-2-carboxylic acid is CO[C@H]1CCN(Cc2c(C3CC3)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)nc2)C1.

What is the InChIKey of 5-[(2S,4S)-1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]pyridine-2-carboxylic acid?

The InChIKey is LLFJQBNRYWKMTC-MBSDFSHPSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-15-11-20(16-3-4-16)21(19-7-9-26-24(15)19)14-28-10-8-18(31-2)12-23(28)17-5-6-22(25(29)30)27-13-17/h5-7,9,11,13,16,18,23,26H,3-4,8,10,12,14H2,1-2H3,(H,29,30)/t18-,23-/m0/s1.

What are the key properties of 5-[(2S,4S)-1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]pyridine-2-carboxylic acid?

5-[(2S,4S)-1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]pyridine-2-carboxylic acid has a molecular weight of 419.53 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S,4S)-1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 121362594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).