(E)-1-[1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one

C27H24N2O — CID 46227700

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

(E)-1-[1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one (PubChem CID 46227700) has the molecular formula C27H24N2O and a molecular weight of 392.50 g/mol. Its IUPAC name is (E)-1-[1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one
• PubChem CID: 46227700
• Molecular Formula: C27H24N2O
• Molecular Weight: 392.50 g/mol
• Exact Mass: 392.19
• IUPAC Name: (E)-1-[1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one
• SMILES: Cc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)/C=C/c2ccccc2)cc1
• InChI: InChI=1S/C27H24N2O/c1-19-11-14-21(15-12-19)27-26-23(22-9-5-6-10-24(22)28-26)17-18-29(27)25(30)16-13-20-7-3-2-4-8-20/h2-16,27-28H,17-18H2,1H3/b16-13+
• InChIKey: XWSYIQQRVPOFPA-DTQAZKPQSA-N
• XLogP: 5.66
• TPSA: 36.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.50
LogP ≤ 5	5.66
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-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one?

The IUPAC name of (E)-1-[1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one (CID 46227700) is (E)-1-[1-(4-methylphenyl)-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-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one?

The canonical SMILES for (E)-1-[1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one is Cc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)/C=C/c2ccccc2)cc1.

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

The InChIKey is XWSYIQQRVPOFPA-DTQAZKPQSA-N. The full InChI is InChI=1S/C27H24N2O/c1-19-11-14-21(15-12-19)27-26-23(22-9-5-6-10-24(22)28-26)17-18-29(27)25(30)16-13-20-7-3-2-4-8-20/h2-16,27-28H,17-18H2,1H3/b16-13+.

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

(E)-1-[1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one has a molecular weight of 392.50 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 46227700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).