5-bromo-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]pyridine-3-carboxamide

C18H19BrN2O3 — CID 9398342

About 5-bromo-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]pyridine-3-carboxamide

5-bromo-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]pyridine-3-carboxamide (PubChem CID 9398342) has the molecular formula C18H19BrN2O3 and a molecular weight of 391.27 g/mol. Its IUPAC name is 5-bromo-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]pyridine-3-carboxamide
• PubChem CID: 9398342
• Molecular Formula: C18H19BrN2O3
• Molecular Weight: 391.27 g/mol
• Exact Mass: 390.06
• IUPAC Name: 5-bromo-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]pyridine-3-carboxamide
• SMILES: CCOc1cc2c(cc1CNC(=O)c1cncc(Br)c1)O[C@@H](C)C2
• InChI: InChI=1S/C18H19BrN2O3/c1-3-23-16-6-12-4-11(2)24-17(12)7-13(16)9-21-18(22)14-5-15(19)10-20-8-14/h5-8,10-11H,3-4,9H2,1-2H3,(H,21,22)/t11-/m0/s1
• InChIKey: QOARJCATSKZJMW-NSHDSACASA-N
• XLogP: 3.50
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.27
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]pyridine-3-carboxamide?

The IUPAC name of 5-bromo-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]pyridine-3-carboxamide (CID 9398342) is 5-bromo-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]pyridine-3-carboxamide.

What is the SMILES notation for 5-bromo-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]pyridine-3-carboxamide?

The canonical SMILES for 5-bromo-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]pyridine-3-carboxamide is CCOc1cc2c(cc1CNC(=O)c1cncc(Br)c1)O[C@@H](C)C2.

What is the InChIKey of 5-bromo-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]pyridine-3-carboxamide?

The InChIKey is QOARJCATSKZJMW-NSHDSACASA-N. The full InChI is InChI=1S/C18H19BrN2O3/c1-3-23-16-6-12-4-11(2)24-17(12)7-13(16)9-21-18(22)14-5-15(19)10-20-8-14/h5-8,10-11H,3-4,9H2,1-2H3,(H,21,22)/t11-/m0/s1.

What are the key properties of 5-bromo-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]pyridine-3-carboxamide?

5-bromo-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]pyridine-3-carboxamide has a molecular weight of 391.27 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 9398342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).