1-[(1R)-1-(2-chloro-6-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-pyridin-2-ylpropan-1-one

C25H21ClFN3O — CID 42199400

About 1-[(1R)-1-(2-chloro-6-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-pyridin-2-ylpropan-1-one

1-[(1R)-1-(2-chloro-6-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-pyridin-2-ylpropan-1-one (PubChem CID 42199400) has the molecular formula C25H21ClFN3O and a molecular weight of 433.91 g/mol. Its IUPAC name is 1-[(1R)-1-(2-chloro-6-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-pyridin-2-ylpropan-1-one.

Molecular Properties

• Compound Name: 1-[(1R)-1-(2-chloro-6-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-pyridin-2-ylpropan-1-one
• PubChem CID: 42199400
• Molecular Formula: C25H21ClFN3O
• Molecular Weight: 433.91 g/mol
• Exact Mass: 433.14
• IUPAC Name: 1-[(1R)-1-(2-chloro-6-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-pyridin-2-ylpropan-1-one
• SMILES: O=C(CCc1ccccn1)N1CCc2c([nH]c3ccccc23)[C@H]1c1c(F)cccc1Cl
• InChI: InChI=1S/C25H21ClFN3O/c26-19-8-5-9-20(27)23(19)25-24-18(17-7-1-2-10-21(17)29-24)13-15-30(25)22(31)12-11-16-6-3-4-14-28-16/h1-10,14,25,29H,11-13,15H2/t25-/m1/s1
• InChIKey: ZFICPOAHLCOIGN-RUZDIDTESA-N
• XLogP: 5.46
• TPSA: 48.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.91
LogP ≤ 5	5.46
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-[(1R)-1-(2-chloro-6-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-pyridin-2-ylpropan-1-one?

The IUPAC name of 1-[(1R)-1-(2-chloro-6-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-pyridin-2-ylpropan-1-one (CID 42199400) is 1-[(1R)-1-(2-chloro-6-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-pyridin-2-ylpropan-1-one.

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

The canonical SMILES for 1-[(1R)-1-(2-chloro-6-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-pyridin-2-ylpropan-1-one is O=C(CCc1ccccn1)N1CCc2c([nH]c3ccccc23)[C@H]1c1c(F)cccc1Cl.

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

The InChIKey is ZFICPOAHLCOIGN-RUZDIDTESA-N. The full InChI is InChI=1S/C25H21ClFN3O/c26-19-8-5-9-20(27)23(19)25-24-18(17-7-1-2-10-21(17)29-24)13-15-30(25)22(31)12-11-16-6-3-4-14-28-16/h1-10,14,25,29H,11-13,15H2/t25-/m1/s1.

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

1-[(1R)-1-(2-chloro-6-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-pyridin-2-ylpropan-1-one has a molecular weight of 433.91 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(2-chloro-6-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-pyridin-2-ylpropan-1-one is sourced from PubChem (CID 42199400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).