tert-butyl 3-[5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]thiophen-2-yl]sulfanylazetidine-1-carboxylate

C28H36FN3O2S2 — CID 170950960

About tert-butyl 3-[5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]thiophen-2-yl]sulfanylazetidine-1-carboxylate

tert-butyl 3-[5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]thiophen-2-yl]sulfanylazetidine-1-carboxylate (PubChem CID 170950960) has the molecular formula C28H36FN3O2S2 and a molecular weight of 529.75 g/mol. Its IUPAC name is tert-butyl 3-[5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]thiophen-2-yl]sulfanylazetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]thiophen-2-yl]sulfanylazetidine-1-carboxylate
• PubChem CID: 170950960
• Molecular Formula: C28H36FN3O2S2
• Molecular Weight: 529.75 g/mol
• Exact Mass: 529.22
• IUPAC Name: tert-butyl 3-[5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]thiophen-2-yl]sulfanylazetidine-1-carboxylate
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(SC3CN(C(=O)OC(C)(C)C)C3)s2)N1CC(C)(C)F
• InChI: InChI=1S/C28H36FN3O2S2/c1-17-13-20-19-9-7-8-10-21(19)30-24(20)25(32(17)16-28(5,6)29)22-11-12-23(36-22)35-18-14-31(15-18)26(33)34-27(2,3)4/h7-12,17-18,25,30H,13-16H2,1-6H3/t17-,25-/m1/s1
• InChIKey: LQJXVHRIEZMZJY-CRICUBBOSA-N
• XLogP: 7.02
• TPSA: 48.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.75
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]thiophen-2-yl]sulfanylazetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]thiophen-2-yl]sulfanylazetidine-1-carboxylate (CID 170950960) is tert-butyl 3-[5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]thiophen-2-yl]sulfanylazetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]thiophen-2-yl]sulfanylazetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]thiophen-2-yl]sulfanylazetidine-1-carboxylate is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(SC3CN(C(=O)OC(C)(C)C)C3)s2)N1CC(C)(C)F.

What is the InChIKey of tert-butyl 3-[5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]thiophen-2-yl]sulfanylazetidine-1-carboxylate?

The InChIKey is LQJXVHRIEZMZJY-CRICUBBOSA-N. The full InChI is InChI=1S/C28H36FN3O2S2/c1-17-13-20-19-9-7-8-10-21(19)30-24(20)25(32(17)16-28(5,6)29)22-11-12-23(36-22)35-18-14-31(15-18)26(33)34-27(2,3)4/h7-12,17-18,25,30H,13-16H2,1-6H3/t17-,25-/m1/s1.

What are the key properties of tert-butyl 3-[5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]thiophen-2-yl]sulfanylazetidine-1-carboxylate?

tert-butyl 3-[5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]thiophen-2-yl]sulfanylazetidine-1-carboxylate has a molecular weight of 529.75 g/mol, XLogP of 7.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]thiophen-2-yl]sulfanylazetidine-1-carboxylate is sourced from PubChem (CID 170950960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).