[(1R)-6,7-dichloro-1-(fluoromethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone

C18H15Cl2FN4O2 — CID 169197018

About [(1R)-6,7-dichloro-1-(fluoromethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone

[(1R)-6,7-dichloro-1-(fluoromethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone (PubChem CID 169197018) has the molecular formula C18H15Cl2FN4O2 and a molecular weight of 409.25 g/mol. Its IUPAC name is [(1R)-6,7-dichloro-1-(fluoromethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone.

Molecular Properties

• Compound Name: [(1R)-6,7-dichloro-1-(fluoromethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone
• PubChem CID: 169197018
• Molecular Formula: C18H15Cl2FN4O2
• Molecular Weight: 409.25 g/mol
• Exact Mass: 408.06
• IUPAC Name: [(1R)-6,7-dichloro-1-(fluoromethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone
• SMILES: COc1cnc(C(=O)N2CCc3[nH]c4c(Cl)c(Cl)ccc4c3[C@@H]2CF)nc1
• InChI: InChI=1S/C18H15Cl2FN4O2/c1-27-9-7-22-17(23-8-9)18(26)25-5-4-12-14(13(25)6-21)10-2-3-11(19)15(20)16(10)24-12/h2-3,7-8,13,24H,4-6H2,1H3/t13-/m0/s1
• InChIKey: UNFDYMIMYUGIKR-ZDUSSCGKSA-N
• XLogP: 3.98
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.25
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-6,7-dichloro-1-(fluoromethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone?

The IUPAC name of [(1R)-6,7-dichloro-1-(fluoromethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone (CID 169197018) is [(1R)-6,7-dichloro-1-(fluoromethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone.

What is the SMILES notation for [(1R)-6,7-dichloro-1-(fluoromethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone?

The canonical SMILES for [(1R)-6,7-dichloro-1-(fluoromethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone is COc1cnc(C(=O)N2CCc3[nH]c4c(Cl)c(Cl)ccc4c3[C@@H]2CF)nc1.

What is the InChIKey of [(1R)-6,7-dichloro-1-(fluoromethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone?

The InChIKey is UNFDYMIMYUGIKR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H15Cl2FN4O2/c1-27-9-7-22-17(23-8-9)18(26)25-5-4-12-14(13(25)6-21)10-2-3-11(19)15(20)16(10)24-12/h2-3,7-8,13,24H,4-6H2,1H3/t13-/m0/s1.

What are the key properties of [(1R)-6,7-dichloro-1-(fluoromethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone?

[(1R)-6,7-dichloro-1-(fluoromethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone has a molecular weight of 409.25 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-6,7-dichloro-1-(fluoromethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone is sourced from PubChem (CID 169197018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).