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

C29H26N2O — CID 66994151

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

(E)-1-[1-(2,3-dihydro-1H-inden-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one (PubChem CID 66994151) has the molecular formula C29H26N2O and a molecular weight of 418.54 g/mol. Its IUPAC name is (E)-1-[1-(2,3-dihydro-1H-inden-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[1-(2,3-dihydro-1H-inden-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one
• PubChem CID: 66994151
• Molecular Formula: C29H26N2O
• Molecular Weight: 418.54 g/mol
• Exact Mass: 418.20
• IUPAC Name: (E)-1-[1-(2,3-dihydro-1H-inden-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one
• SMILES: O=C(/C=C/c1ccccc1)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)CCC2
• InChI: InChI=1S/C29H26N2O/c32-27(16-13-20-7-2-1-3-8-20)31-18-17-25-24-11-4-5-12-26(24)30-28(25)29(31)23-15-14-21-9-6-10-22(21)19-23/h1-5,7-8,11-16,19,29-30H,6,9-10,17-18H2/b16-13+
• InChIKey: HHSWYRSZCMXBDD-DTQAZKPQSA-N
• XLogP: 5.84
• TPSA: 36.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.54
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

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

The IUPAC name of (E)-1-[1-(2,3-dihydro-1H-inden-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one (CID 66994151) is (E)-1-[1-(2,3-dihydro-1H-inden-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 (E)-1-[1-(2,3-dihydro-1H-inden-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one?

The canonical SMILES for (E)-1-[1-(2,3-dihydro-1H-inden-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)CCC2.

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

The InChIKey is HHSWYRSZCMXBDD-DTQAZKPQSA-N. The full InChI is InChI=1S/C29H26N2O/c32-27(16-13-20-7-2-1-3-8-20)31-18-17-25-24-11-4-5-12-26(24)30-28(25)29(31)23-15-14-21-9-6-10-22(21)19-23/h1-5,7-8,11-16,19,29-30H,6,9-10,17-18H2/b16-13+.

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

(E)-1-[1-(2,3-dihydro-1H-inden-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one has a molecular weight of 418.54 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[1-(2,3-dihydro-1H-inden-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 66994151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).