2-[(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]chromen-4-one

C27H19FN2O3 — CID 25461488

About 2-[(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]chromen-4-one

2-[(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]chromen-4-one (PubChem CID 25461488) has the molecular formula C27H19FN2O3 and a molecular weight of 438.46 g/mol. Its IUPAC name is 2-[(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]chromen-4-one.

Molecular Properties

• Compound Name: 2-[(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]chromen-4-one
• PubChem CID: 25461488
• Molecular Formula: C27H19FN2O3
• Molecular Weight: 438.46 g/mol
• Exact Mass: 438.14
• IUPAC Name: 2-[(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]chromen-4-one
• SMILES: O=C(c1cc(=O)c2ccccc2o1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccc1F
• InChI: InChI=1S/C27H19FN2O3/c28-20-10-4-1-8-18(20)26-25-17(16-7-2-5-11-21(16)29-25)13-14-30(26)27(32)24-15-22(31)19-9-3-6-12-23(19)33-24/h1-12,15,26,29H,13-14H2/t26-/m1/s1
• InChIKey: PCRFZDRKCQQXDU-AREMUKBSSA-N
• XLogP: 5.20
• TPSA: 66.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.46
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]chromen-4-one?

The IUPAC name of 2-[(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]chromen-4-one (CID 25461488) is 2-[(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]chromen-4-one.

What is the SMILES notation for 2-[(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]chromen-4-one?

The canonical SMILES for 2-[(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]chromen-4-one is O=C(c1cc(=O)c2ccccc2o1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccc1F.

What is the InChIKey of 2-[(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]chromen-4-one?

The InChIKey is PCRFZDRKCQQXDU-AREMUKBSSA-N. The full InChI is InChI=1S/C27H19FN2O3/c28-20-10-4-1-8-18(20)26-25-17(16-7-2-5-11-21(16)29-25)13-14-30(26)27(32)24-15-22(31)19-9-3-6-12-23(19)33-24/h1-12,15,26,29H,13-14H2/t26-/m1/s1.

What are the key properties of 2-[(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]chromen-4-one?

2-[(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]chromen-4-one has a molecular weight of 438.46 g/mol, XLogP of 5.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]chromen-4-one is sourced from PubChem (CID 25461488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).