[6-[2-(1-methylpyrazol-4-yl)ethylamino]-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-(3-propoxyphenyl)methanone;trifluoromethanesulfonic acid

C29H33F3N4O5S — CID 18972075

About [6-[2-(1-methylpyrazol-4-yl)ethylamino]-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-(3-propoxyphenyl)methanone;trifluoromethanesulfonic acid

[6-[2-(1-methylpyrazol-4-yl)ethylamino]-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-(3-propoxyphenyl)methanone;trifluoromethanesulfonic acid (PubChem CID 18972075) has the molecular formula C29H33F3N4O5S and a molecular weight of 606.67 g/mol. Its IUPAC name is [6-[2-(1-methylpyrazol-4-yl)ethylamino]-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-(3-propoxyphenyl)methanone;trifluoromethanesulfonic acid.

Molecular Properties

• Compound Name: [6-[2-(1-methylpyrazol-4-yl)ethylamino]-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-(3-propoxyphenyl)methanone;trifluoromethanesulfonic acid
• PubChem CID: 18972075
• Molecular Formula: C29H33F3N4O5S
• Molecular Weight: 606.67 g/mol
• Exact Mass: 606.21
• IUPAC Name: [6-[2-(1-methylpyrazol-4-yl)ethylamino]-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-(3-propoxyphenyl)methanone;trifluoromethanesulfonic acid
• SMILES: CCCOc1cccc(C(=O)c2ccc3[nH]c4c(c3c2)CC(NCCc2cnn(C)c2)CC4)c1.O=S(=O)(O)C(F)(F)F
• InChI: InChI=1S/C28H32N4O2.CHF3O3S/c1-3-13-34-23-6-4-5-20(14-23)28(33)21-7-9-26-24(15-21)25-16-22(8-10-27(25)31-26)29-12-11-19-17-30-32(2)18-19;2-1(3,4)8(5,6)7/h4-7,9,14-15,17-18,22,29,31H,3,8,10-13,16H2,1-2H3;(H,5,6,7)
• InChIKey: VEJGHIAHXRBFKI-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 126.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.67
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[2-(1-methylpyrazol-4-yl)ethylamino]-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-(3-propoxyphenyl)methanone;trifluoromethanesulfonic acid?

The IUPAC name of [6-[2-(1-methylpyrazol-4-yl)ethylamino]-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-(3-propoxyphenyl)methanone;trifluoromethanesulfonic acid (CID 18972075) is [6-[2-(1-methylpyrazol-4-yl)ethylamino]-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-(3-propoxyphenyl)methanone;trifluoromethanesulfonic acid.

What is the SMILES notation for [6-[2-(1-methylpyrazol-4-yl)ethylamino]-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-(3-propoxyphenyl)methanone;trifluoromethanesulfonic acid?

The canonical SMILES for [6-[2-(1-methylpyrazol-4-yl)ethylamino]-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-(3-propoxyphenyl)methanone;trifluoromethanesulfonic acid is CCCOc1cccc(C(=O)c2ccc3[nH]c4c(c3c2)CC(NCCc2cnn(C)c2)CC4)c1.O=S(=O)(O)C(F)(F)F.

What is the InChIKey of [6-[2-(1-methylpyrazol-4-yl)ethylamino]-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-(3-propoxyphenyl)methanone;trifluoromethanesulfonic acid?

The InChIKey is VEJGHIAHXRBFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2.CHF3O3S/c1-3-13-34-23-6-4-5-20(14-23)28(33)21-7-9-26-24(15-21)25-16-22(8-10-27(25)31-26)29-12-11-19-17-30-32(2)18-19;2-1(3,4)8(5,6)7/h4-7,9,14-15,17-18,22,29,31H,3,8,10-13,16H2,1-2H3;(H,5,6,7).

What are the key properties of [6-[2-(1-methylpyrazol-4-yl)ethylamino]-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-(3-propoxyphenyl)methanone;trifluoromethanesulfonic acid?

[6-[2-(1-methylpyrazol-4-yl)ethylamino]-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-(3-propoxyphenyl)methanone;trifluoromethanesulfonic acid has a molecular weight of 606.67 g/mol, XLogP of 5.00, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-(1-methylpyrazol-4-yl)ethylamino]-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-(3-propoxyphenyl)methanone;trifluoromethanesulfonic acid is sourced from PubChem (CID 18972075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).