1-[(1R,3S)-3-butyl-6,8-difluoro-1-(2-methylpyrazol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one

C25H30F2N4OSi — CID 171054067

About 1-[(1R,3S)-3-butyl-6,8-difluoro-1-(2-methylpyrazol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one

1-[(1R,3S)-3-butyl-6,8-difluoro-1-(2-methylpyrazol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one (PubChem CID 171054067) has the molecular formula C25H30F2N4OSi and a molecular weight of 468.62 g/mol. Its IUPAC name is 1-[(1R,3S)-3-butyl-6,8-difluoro-1-(2-methylpyrazol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one.

Molecular Properties

• Compound Name: 1-[(1R,3S)-3-butyl-6,8-difluoro-1-(2-methylpyrazol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one
• PubChem CID: 171054067
• Molecular Formula: C25H30F2N4OSi
• Molecular Weight: 468.62 g/mol
• Exact Mass: 468.22
• IUPAC Name: 1-[(1R,3S)-3-butyl-6,8-difluoro-1-(2-methylpyrazol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one
• SMILES: CCCC[C@H]1Cc2c([nH]c3c(F)cc(F)cc23)[C@H](c2ccnn2C)N1C(=O)C#C[Si](C)(C)C
• InChI: InChI=1S/C25H30F2N4OSi/c1-6-7-8-17-15-19-18-13-16(26)14-20(27)23(18)29-24(19)25(21-9-11-28-30(21)2)31(17)22(32)10-12-33(3,4)5/h9,11,13-14,17,25,29H,6-8,15H2,1-5H3/t17-,25-/m0/s1
• InChIKey: KSPRZJGACNZENQ-GKVSMKOHSA-N
• XLogP: 5.09
• TPSA: 53.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.62
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-3-butyl-6,8-difluoro-1-(2-methylpyrazol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one?

The IUPAC name of 1-[(1R,3S)-3-butyl-6,8-difluoro-1-(2-methylpyrazol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one (CID 171054067) is 1-[(1R,3S)-3-butyl-6,8-difluoro-1-(2-methylpyrazol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one.

What is the SMILES notation for 1-[(1R,3S)-3-butyl-6,8-difluoro-1-(2-methylpyrazol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one?

The canonical SMILES for 1-[(1R,3S)-3-butyl-6,8-difluoro-1-(2-methylpyrazol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one is CCCC[C@H]1Cc2c([nH]c3c(F)cc(F)cc23)[C@H](c2ccnn2C)N1C(=O)C#C[Si](C)(C)C.

What is the InChIKey of 1-[(1R,3S)-3-butyl-6,8-difluoro-1-(2-methylpyrazol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one?

The InChIKey is KSPRZJGACNZENQ-GKVSMKOHSA-N. The full InChI is InChI=1S/C25H30F2N4OSi/c1-6-7-8-17-15-19-18-13-16(26)14-20(27)23(18)29-24(19)25(21-9-11-28-30(21)2)31(17)22(32)10-12-33(3,4)5/h9,11,13-14,17,25,29H,6-8,15H2,1-5H3/t17-,25-/m0/s1.

What are the key properties of 1-[(1R,3S)-3-butyl-6,8-difluoro-1-(2-methylpyrazol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one?

1-[(1R,3S)-3-butyl-6,8-difluoro-1-(2-methylpyrazol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one has a molecular weight of 468.62 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,3S)-3-butyl-6,8-difluoro-1-(2-methylpyrazol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one is sourced from PubChem (CID 171054067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).