(2S)-2-[2-ethyl-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-oxo-3H-isoindol-4-yl]pyrrolidine-1-carboxylic acid

C23H24N4O3 — CID 174160635

About (2S)-2-[2-ethyl-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-oxo-3H-isoindol-4-yl]pyrrolidine-1-carboxylic acid

(2S)-2-[2-ethyl-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-oxo-3H-isoindol-4-yl]pyrrolidine-1-carboxylic acid (PubChem CID 174160635) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is (2S)-2-[2-ethyl-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-oxo-3H-isoindol-4-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-ethyl-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-oxo-3H-isoindol-4-yl]pyrrolidine-1-carboxylic acid
• PubChem CID: 174160635
• Molecular Formula: C23H24N4O3
• Molecular Weight: 404.47 g/mol
• Exact Mass: 404.18
• IUPAC Name: (2S)-2-[2-ethyl-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-oxo-3H-isoindol-4-yl]pyrrolidine-1-carboxylic acid
• SMILES: CCN1Cc2c(cc(-c3cnc4[nH]cc(C)c4c3)cc2[C@@H]2CCCN2C(=O)O)C1=O
• InChI: InChI=1S/C23H24N4O3/c1-3-26-12-19-17(20-5-4-6-27(20)23(29)30)7-14(8-18(19)22(26)28)15-9-16-13(2)10-24-21(16)25-11-15/h7-11,20H,3-6,12H2,1-2H3,(H,24,25)(H,29,30)/t20-/m0/s1
• InChIKey: LYVCQWQONZVIHN-FQEVSTJZSA-N
• XLogP: 4.33
• TPSA: 89.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.47
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-ethyl-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-oxo-3H-isoindol-4-yl]pyrrolidine-1-carboxylic acid?

The IUPAC name of (2S)-2-[2-ethyl-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-oxo-3H-isoindol-4-yl]pyrrolidine-1-carboxylic acid (CID 174160635) is (2S)-2-[2-ethyl-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-oxo-3H-isoindol-4-yl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for (2S)-2-[2-ethyl-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-oxo-3H-isoindol-4-yl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for (2S)-2-[2-ethyl-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-oxo-3H-isoindol-4-yl]pyrrolidine-1-carboxylic acid is CCN1Cc2c(cc(-c3cnc4[nH]cc(C)c4c3)cc2[C@@H]2CCCN2C(=O)O)C1=O.

What is the InChIKey of (2S)-2-[2-ethyl-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-oxo-3H-isoindol-4-yl]pyrrolidine-1-carboxylic acid?

The InChIKey is LYVCQWQONZVIHN-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-3-26-12-19-17(20-5-4-6-27(20)23(29)30)7-14(8-18(19)22(26)28)15-9-16-13(2)10-24-21(16)25-11-15/h7-11,20H,3-6,12H2,1-2H3,(H,24,25)(H,29,30)/t20-/m0/s1.

What are the key properties of (2S)-2-[2-ethyl-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-oxo-3H-isoindol-4-yl]pyrrolidine-1-carboxylic acid?

(2S)-2-[2-ethyl-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-oxo-3H-isoindol-4-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 404.47 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-ethyl-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-oxo-3H-isoindol-4-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174160635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).