1-[(1S)-1-(2-chloro-6-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(furan-2-yl)propan-1-one

C24H20ClFN2O2 — CID 25281134

About 1-[(1S)-1-(2-chloro-6-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(furan-2-yl)propan-1-one

1-[(1S)-1-(2-chloro-6-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(furan-2-yl)propan-1-one (PubChem CID 25281134) has the molecular formula C24H20ClFN2O2 and a molecular weight of 422.89 g/mol. Its IUPAC name is 1-[(1S)-1-(2-chloro-6-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(furan-2-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[(1S)-1-(2-chloro-6-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(furan-2-yl)propan-1-one
• PubChem CID: 25281134
• Molecular Formula: C24H20ClFN2O2
• Molecular Weight: 422.89 g/mol
• Exact Mass: 422.12
• IUPAC Name: 1-[(1S)-1-(2-chloro-6-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(furan-2-yl)propan-1-one
• SMILES: O=C(CCc1ccco1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1c(F)cccc1Cl
• InChI: InChI=1S/C24H20ClFN2O2/c25-18-7-3-8-19(26)22(18)24-23-17(16-6-1-2-9-20(16)27-23)12-13-28(24)21(29)11-10-15-5-4-14-30-15/h1-9,14,24,27H,10-13H2/t24-/m0/s1
• InChIKey: NDOUFSPARLBLDU-DEOSSOPVSA-N
• XLogP: 5.66
• TPSA: 49.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.89
LogP ≤ 5	5.66
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-[(1S)-1-(2-chloro-6-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(furan-2-yl)propan-1-one?

The IUPAC name of 1-[(1S)-1-(2-chloro-6-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(furan-2-yl)propan-1-one (CID 25281134) is 1-[(1S)-1-(2-chloro-6-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(furan-2-yl)propan-1-one.

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

The canonical SMILES for 1-[(1S)-1-(2-chloro-6-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(furan-2-yl)propan-1-one is O=C(CCc1ccco1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1c(F)cccc1Cl.

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

The InChIKey is NDOUFSPARLBLDU-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H20ClFN2O2/c25-18-7-3-8-19(26)22(18)24-23-17(16-6-1-2-9-20(16)27-23)12-13-28(24)21(29)11-10-15-5-4-14-30-15/h1-9,14,24,27H,10-13H2/t24-/m0/s1.

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

1-[(1S)-1-(2-chloro-6-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(furan-2-yl)propan-1-one has a molecular weight of 422.89 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-(2-chloro-6-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(furan-2-yl)propan-1-one is sourced from PubChem (CID 25281134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).