(6R)-N-(4-bromo-2-fluorophenyl)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide

C20H18BrFN2O — CID 2495222

About (6R)-N-(4-bromo-2-fluorophenyl)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide

(6R)-N-(4-bromo-2-fluorophenyl)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide (PubChem CID 2495222) has the molecular formula C20H18BrFN2O and a molecular weight of 401.28 g/mol. Its IUPAC name is (6R)-N-(4-bromo-2-fluorophenyl)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-N-(4-bromo-2-fluorophenyl)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
• PubChem CID: 2495222
• Molecular Formula: C20H18BrFN2O
• Molecular Weight: 401.28 g/mol
• Exact Mass: 400.06
• IUPAC Name: (6R)-N-(4-bromo-2-fluorophenyl)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
• SMILES: C[C@@H]1CCc2[nH]c3ccc(C(=O)Nc4ccc(Br)cc4F)cc3c2C1
• InChI: InChI=1S/C20H18BrFN2O/c1-11-2-5-17-14(8-11)15-9-12(3-6-18(15)23-17)20(25)24-19-7-4-13(21)10-16(19)22/h3-4,6-7,9-11,23H,2,5,8H2,1H3,(H,24,25)/t11-/m1/s1
• InChIKey: DUPAHDILZPPUGE-LLVKDONJSA-N
• XLogP: 5.45
• TPSA: 44.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.28
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-N-(4-bromo-2-fluorophenyl)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide?

The IUPAC name of (6R)-N-(4-bromo-2-fluorophenyl)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide (CID 2495222) is (6R)-N-(4-bromo-2-fluorophenyl)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide.

What is the SMILES notation for (6R)-N-(4-bromo-2-fluorophenyl)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide?

The canonical SMILES for (6R)-N-(4-bromo-2-fluorophenyl)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide is C[C@@H]1CCc2[nH]c3ccc(C(=O)Nc4ccc(Br)cc4F)cc3c2C1.

What is the InChIKey of (6R)-N-(4-bromo-2-fluorophenyl)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide?

The InChIKey is DUPAHDILZPPUGE-LLVKDONJSA-N. The full InChI is InChI=1S/C20H18BrFN2O/c1-11-2-5-17-14(8-11)15-9-12(3-6-18(15)23-17)20(25)24-19-7-4-13(21)10-16(19)22/h3-4,6-7,9-11,23H,2,5,8H2,1H3,(H,24,25)/t11-/m1/s1.

What are the key properties of (6R)-N-(4-bromo-2-fluorophenyl)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide?

(6R)-N-(4-bromo-2-fluorophenyl)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide has a molecular weight of 401.28 g/mol, XLogP of 5.45, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-N-(4-bromo-2-fluorophenyl)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide is sourced from PubChem (CID 2495222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).