1-[1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one

C27H25FN2O2 — CID 46259329

About 1-[1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one

1-[1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one (PubChem CID 46259329) has the molecular formula C27H25FN2O2 and a molecular weight of 428.51 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one.

Molecular Properties

• Compound Name: 1-[1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
• PubChem CID: 46259329
• Molecular Formula: C27H25FN2O2
• Molecular Weight: 428.51 g/mol
• Exact Mass: 428.19
• IUPAC Name: 1-[1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
• SMILES: COc1ccc2[nH]c3c(c2c1)CCN(C(=O)CCc1ccccc1)C3c1ccc(F)cc1
• InChI: InChI=1S/C27H25FN2O2/c1-32-21-12-13-24-23(17-21)22-15-16-30(25(31)14-7-18-5-3-2-4-6-18)27(26(22)29-24)19-8-10-20(28)11-9-19/h2-6,8-13,17,27,29H,7,14-16H2,1H3
• InChIKey: HZYJDFFPVJZHDI-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 45.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.51
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one?

The IUPAC name of 1-[1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one (CID 46259329) is 1-[1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one.

What is the SMILES notation for 1-[1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one?

The canonical SMILES for 1-[1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one is COc1ccc2[nH]c3c(c2c1)CCN(C(=O)CCc1ccccc1)C3c1ccc(F)cc1.

What is the InChIKey of 1-[1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one?

The InChIKey is HZYJDFFPVJZHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O2/c1-32-21-12-13-24-23(17-21)22-15-16-30(25(31)14-7-18-5-3-2-4-6-18)27(26(22)29-24)19-8-10-20(28)11-9-19/h2-6,8-13,17,27,29H,7,14-16H2,1H3.

What are the key properties of 1-[1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one?

1-[1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one has a molecular weight of 428.51 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 46259329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).