N-(3-fluorophenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

C25H21F2N3O2 — CID 50744377

About N-(3-fluorophenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

N-(3-fluorophenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 50744377) has the molecular formula C25H21F2N3O2 and a molecular weight of 433.46 g/mol. Its IUPAC name is N-(3-fluorophenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-fluorophenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
• PubChem CID: 50744377
• Molecular Formula: C25H21F2N3O2
• Molecular Weight: 433.46 g/mol
• Exact Mass: 433.16
• IUPAC Name: N-(3-fluorophenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
• SMILES: COc1ccc2[nH]c3c(c2c1)CCN(C(=O)Nc1cccc(F)c1)C3c1ccc(F)cc1
• InChI: InChI=1S/C25H21F2N3O2/c1-32-19-9-10-22-21(14-19)20-11-12-30(25(31)28-18-4-2-3-17(27)13-18)24(23(20)29-22)15-5-7-16(26)8-6-15/h2-10,13-14,24,29H,11-12H2,1H3,(H,28,31)
• InChIKey: QMGVMPNWYIGIOW-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.46
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
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 N-(3-fluorophenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?

The IUPAC name of N-(3-fluorophenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 50744377) is N-(3-fluorophenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

What is the SMILES notation for N-(3-fluorophenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?

The canonical SMILES for N-(3-fluorophenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is COc1ccc2[nH]c3c(c2c1)CCN(C(=O)Nc1cccc(F)c1)C3c1ccc(F)cc1.

What is the InChIKey of N-(3-fluorophenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?

The InChIKey is QMGVMPNWYIGIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O2/c1-32-19-9-10-22-21(14-19)20-11-12-30(25(31)28-18-4-2-3-17(27)13-18)24(23(20)29-22)15-5-7-16(26)8-6-15/h2-10,13-14,24,29H,11-12H2,1H3,(H,28,31).

What are the key properties of N-(3-fluorophenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?

N-(3-fluorophenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 433.46 g/mol, XLogP of 5.63, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluorophenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 50744377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).