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

C33H36FN3O — CID 69380683

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

(E)-1-[1-[3-(dimethylamino)-3-(3-fluorophenyl)pentyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one (PubChem CID 69380683) has the molecular formula C33H36FN3O and a molecular weight of 509.67 g/mol. Its IUPAC name is (E)-1-[1-[3-(dimethylamino)-3-(3-fluorophenyl)pentyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[1-[3-(dimethylamino)-3-(3-fluorophenyl)pentyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one
• PubChem CID: 69380683
• Molecular Formula: C33H36FN3O
• Molecular Weight: 509.67 g/mol
• Exact Mass: 509.28
• IUPAC Name: (E)-1-[1-[3-(dimethylamino)-3-(3-fluorophenyl)pentyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one
• SMILES: CCC(CCC1c2[nH]c3ccccc3c2CCN1C(=O)/C=C/c1ccccc1)(c1cccc(F)c1)N(C)C
• InChI: InChI=1S/C33H36FN3O/c1-4-33(36(2)3,25-13-10-14-26(34)23-25)21-19-30-32-28(27-15-8-9-16-29(27)35-32)20-22-37(30)31(38)18-17-24-11-6-5-7-12-24/h5-18,23,30,35H,4,19-22H2,1-3H3/b18-17+
• InChIKey: OZMMNIBSJMXPKH-ISLYRVAYSA-N
• XLogP: 7.09
• TPSA: 39.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.67
LogP ≤ 5	7.09
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 (E)-1-[1-[3-(dimethylamino)-3-(3-fluorophenyl)pentyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one?

The IUPAC name of (E)-1-[1-[3-(dimethylamino)-3-(3-fluorophenyl)pentyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one (CID 69380683) is (E)-1-[1-[3-(dimethylamino)-3-(3-fluorophenyl)pentyl]-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-[3-(dimethylamino)-3-(3-fluorophenyl)pentyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one?

The canonical SMILES for (E)-1-[1-[3-(dimethylamino)-3-(3-fluorophenyl)pentyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one is CCC(CCC1c2[nH]c3ccccc3c2CCN1C(=O)/C=C/c1ccccc1)(c1cccc(F)c1)N(C)C.

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

The InChIKey is OZMMNIBSJMXPKH-ISLYRVAYSA-N. The full InChI is InChI=1S/C33H36FN3O/c1-4-33(36(2)3,25-13-10-14-26(34)23-25)21-19-30-32-28(27-15-8-9-16-29(27)35-32)20-22-37(30)31(38)18-17-24-11-6-5-7-12-24/h5-18,23,30,35H,4,19-22H2,1-3H3/b18-17+.

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

(E)-1-[1-[3-(dimethylamino)-3-(3-fluorophenyl)pentyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one has a molecular weight of 509.67 g/mol, XLogP of 7.09, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[1-[3-(dimethylamino)-3-(3-fluorophenyl)pentyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 69380683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).