tert-butyl 3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]piperidine-1-carboxylate

C32H40F3N3O3 — CID 175049896

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

tert-butyl 3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]piperidine-1-carboxylate (PubChem CID 175049896) has the molecular formula C32H40F3N3O3 and a molecular weight of 571.68 g/mol. Its IUPAC name is tert-butyl 3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]piperidine-1-carboxylate
• PubChem CID: 175049896
• Molecular Formula: C32H40F3N3O3
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.30
• IUPAC Name: tert-butyl 3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]piperidine-1-carboxylate
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OC3CCCN(C(=O)OC(C)(C)C)C3)cc2F)N1CC(C)(C)F
• InChI: InChI=1S/C32H40F3N3O3/c1-19-14-23-22-11-7-8-12-26(22)36-28(23)29(38(19)18-32(5,6)35)27-24(33)15-21(16-25(27)34)40-20-10-9-13-37(17-20)30(39)41-31(2,3)4/h7-8,11-12,15-16,19-20,29,36H,9-10,13-14,17-18H2,1-6H3/t19-,20?,29-/m1/s1
• InChIKey: QEVDXFBKBNKHRQ-NCPUNKGMSA-N
• XLogP: 7.31
• TPSA: 57.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]piperidine-1-carboxylate (CID 175049896) is tert-butyl 3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]piperidine-1-carboxylate is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OC3CCCN(C(=O)OC(C)(C)C)C3)cc2F)N1CC(C)(C)F.

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

The InChIKey is QEVDXFBKBNKHRQ-NCPUNKGMSA-N. The full InChI is InChI=1S/C32H40F3N3O3/c1-19-14-23-22-11-7-8-12-26(22)36-28(23)29(38(19)18-32(5,6)35)27-24(33)15-21(16-25(27)34)40-20-10-9-13-37(17-20)30(39)41-31(2,3)4/h7-8,11-12,15-16,19-20,29,36H,9-10,13-14,17-18H2,1-6H3/t19-,20?,29-/m1/s1.

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

tert-butyl 3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]piperidine-1-carboxylate has a molecular weight of 571.68 g/mol, XLogP of 7.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 175049896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).