pyridin-2-yl-[(1S)-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

C24H18F3N3O — CID 42216956

About pyridin-2-yl-[(1S)-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

pyridin-2-yl-[(1S)-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (PubChem CID 42216956) has the molecular formula C24H18F3N3O and a molecular weight of 421.42 g/mol. Its IUPAC name is pyridin-2-yl-[(1S)-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

• Compound Name: pyridin-2-yl-[(1S)-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
• PubChem CID: 42216956
• Molecular Formula: C24H18F3N3O
• Molecular Weight: 421.42 g/mol
• Exact Mass: 421.14
• IUPAC Name: pyridin-2-yl-[(1S)-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
• SMILES: O=C(c1ccccn1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C24H18F3N3O/c25-24(26,27)16-7-5-6-15(14-16)22-21-18(17-8-1-2-9-19(17)29-21)11-13-30(22)23(31)20-10-3-4-12-28-20/h1-10,12,14,22,29H,11,13H2/t22-/m0/s1
• InChIKey: LHHWOQUFRQSIAW-QFIPXVFZSA-N
• XLogP: 5.37
• TPSA: 48.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.42
LogP ≤ 5	5.37
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 pyridin-2-yl-[(1S)-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?

The IUPAC name of pyridin-2-yl-[(1S)-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (CID 42216956) is pyridin-2-yl-[(1S)-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

What is the SMILES notation for pyridin-2-yl-[(1S)-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?

The canonical SMILES for pyridin-2-yl-[(1S)-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is O=C(c1ccccn1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1cccc(C(F)(F)F)c1.

What is the InChIKey of pyridin-2-yl-[(1S)-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?

The InChIKey is LHHWOQUFRQSIAW-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H18F3N3O/c25-24(26,27)16-7-5-6-15(14-16)22-21-18(17-8-1-2-9-19(17)29-21)11-13-30(22)23(31)20-10-3-4-12-28-20/h1-10,12,14,22,29H,11,13H2/t22-/m0/s1.

What are the key properties of pyridin-2-yl-[(1S)-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?

pyridin-2-yl-[(1S)-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone has a molecular weight of 421.42 g/mol, XLogP of 5.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for pyridin-2-yl-[(1S)-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 42216956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).