(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]prop-2-enamide

C25H27N3O4 — CID 97029716

About (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]prop-2-enamide

(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]prop-2-enamide (PubChem CID 97029716) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]prop-2-enamide
• PubChem CID: 97029716
• Molecular Formula: C25H27N3O4
• Molecular Weight: 433.51 g/mol
• Exact Mass: 433.20
• IUPAC Name: (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]prop-2-enamide
• SMILES: CCOc1cc2c(cc1/C=C/C(=O)Nc1ccc3ccn(CC(=O)NC)c3c1)O[C@@H](C)C2
• InChI: InChI=1S/C25H27N3O4/c1-4-31-22-13-19-11-16(2)32-23(19)12-18(22)6-8-24(29)27-20-7-5-17-9-10-28(21(17)14-20)15-25(30)26-3/h5-10,12-14,16H,4,11,15H2,1-3H3,(H,26,30)(H,27,29)/b8-6+/t16-/m0/s1
• InChIKey: GDRAINAUOOONGS-BVBGJJFLSA-N
• XLogP: 3.76
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.51
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]prop-2-enamide?

The IUPAC name of (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]prop-2-enamide (CID 97029716) is (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]prop-2-enamide.

What is the SMILES notation for (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]prop-2-enamide?

The canonical SMILES for (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]prop-2-enamide is CCOc1cc2c(cc1/C=C/C(=O)Nc1ccc3ccn(CC(=O)NC)c3c1)O[C@@H](C)C2.

What is the InChIKey of (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]prop-2-enamide?

The InChIKey is GDRAINAUOOONGS-BVBGJJFLSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-4-31-22-13-19-11-16(2)32-23(19)12-18(22)6-8-24(29)27-20-7-5-17-9-10-28(21(17)14-20)15-25(30)26-3/h5-10,12-14,16H,4,11,15H2,1-3H3,(H,26,30)(H,27,29)/b8-6+/t16-/m0/s1.

What are the key properties of (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]prop-2-enamide?

(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]prop-2-enamide has a molecular weight of 433.51 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]prop-2-enamide is sourced from PubChem (CID 97029716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).