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

C22H26F2N2O — CID 164823337

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

1-[(1S,3S)-3-butyl-6,8-difluoro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one (PubChem CID 164823337) has the molecular formula C22H26F2N2O and a molecular weight of 372.46 g/mol. Its IUPAC name is 1-[(1S,3S)-3-butyl-6,8-difluoro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one.

Molecular Properties

• Compound Name: 1-[(1S,3S)-3-butyl-6,8-difluoro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one
• PubChem CID: 164823337
• Molecular Formula: C22H26F2N2O
• Molecular Weight: 372.46 g/mol
• Exact Mass: 372.20
• IUPAC Name: 1-[(1S,3S)-3-butyl-6,8-difluoro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one
• SMILES: C#CC(=O)N1[C@@H](CCCC)Cc2c([nH]c3c(F)cc(F)cc23)[C@@H]1CC(C)C
• InChI: InChI=1S/C22H26F2N2O/c1-5-7-8-15-12-17-16-10-14(23)11-18(24)21(16)25-22(17)19(9-13(3)4)26(15)20(27)6-2/h2,10-11,13,15,19,25H,5,7-9,12H2,1,3-4H3/t15-,19-/m0/s1
• InChIKey: CIWDQEGQYADOTO-KXBFYZLASA-N
• XLogP: 5.11
• TPSA: 36.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.46
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(1S,3S)-3-butyl-6,8-difluoro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one (CID 164823337) is 1-[(1S,3S)-3-butyl-6,8-difluoro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one.

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

The canonical SMILES for 1-[(1S,3S)-3-butyl-6,8-difluoro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one is C#CC(=O)N1[C@@H](CCCC)Cc2c([nH]c3c(F)cc(F)cc23)[C@@H]1CC(C)C.

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

The InChIKey is CIWDQEGQYADOTO-KXBFYZLASA-N. The full InChI is InChI=1S/C22H26F2N2O/c1-5-7-8-15-12-17-16-10-14(23)11-18(24)21(16)25-22(17)19(9-13(3)4)26(15)20(27)6-2/h2,10-11,13,15,19,25H,5,7-9,12H2,1,3-4H3/t15-,19-/m0/s1.

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

1-[(1S,3S)-3-butyl-6,8-difluoro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one has a molecular weight of 372.46 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,3S)-3-butyl-6,8-difluoro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one is sourced from PubChem (CID 164823337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).