(E)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one

C28H23N3O4 — CID 66993824

About (E)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one

(E)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 66993824) has the molecular formula C28H23N3O4 and a molecular weight of 465.51 g/mol. Its IUPAC name is (E)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one
• PubChem CID: 66993824
• Molecular Formula: C28H23N3O4
• Molecular Weight: 465.51 g/mol
• Exact Mass: 465.17
• IUPAC Name: (E)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one
• SMILES: O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)CCO2
• InChI: InChI=1S/C28H23N3O4/c32-26(11-8-18-4-3-5-21(16-18)31(33)34)30-14-12-23-22-6-1-2-7-24(22)29-27(23)28(30)20-9-10-25-19(17-20)13-15-35-25/h1-11,16-17,28-29H,12-15H2/b11-8+
• InChIKey: ZMCSNEBJULRKJA-DHZHZOJOSA-N
• XLogP: 5.20
• TPSA: 88.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.51
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one?

The IUPAC name of (E)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one (CID 66993824) is (E)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)CCO2.

What is the InChIKey of (E)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one?

The InChIKey is ZMCSNEBJULRKJA-DHZHZOJOSA-N. The full InChI is InChI=1S/C28H23N3O4/c32-26(11-8-18-4-3-5-21(16-18)31(33)34)30-14-12-23-22-6-1-2-7-24(22)29-27(23)28(30)20-9-10-25-19(17-20)13-15-35-25/h1-11,16-17,28-29H,12-15H2/b11-8+.

What are the key properties of (E)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one?

(E)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 465.51 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 66993824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).