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

C28H24N2O2 — CID 54060965

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

1-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one (PubChem CID 54060965) has the molecular formula C28H24N2O2 and a molecular weight of 420.51 g/mol. Its IUPAC name is 1-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one
• PubChem CID: 54060965
• Molecular Formula: C28H24N2O2
• Molecular Weight: 420.51 g/mol
• Exact Mass: 420.18
• IUPAC Name: 1-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one
• SMILES: O=C(C=Cc1ccccc1)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)CCO2
• InChI: InChI=1S/C28H24N2O2/c31-26(13-10-19-6-2-1-3-7-19)30-16-14-23-22-8-4-5-9-24(22)29-27(23)28(30)21-11-12-25-20(18-21)15-17-32-25/h1-13,18,28-29H,14-17H2
• InChIKey: LZQWDCMEAJKMJS-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 45.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.51
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one (CID 54060965) is 1-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one.

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

The canonical SMILES for 1-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one is O=C(C=Cc1ccccc1)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)CCO2.

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

The InChIKey is LZQWDCMEAJKMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O2/c31-26(13-10-19-6-2-1-3-7-19)30-16-14-23-22-8-4-5-9-24(22)29-27(23)28(30)21-11-12-25-20(18-21)15-17-32-25/h1-13,18,28-29H,14-17H2.

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

1-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one has a molecular weight of 420.51 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 54060965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).