tert-butyl N-[2-[4-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]carbamate

C28H33F4N3O4 — CID 164889457

About tert-butyl N-[2-[4-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]carbamate

tert-butyl N-[2-[4-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]carbamate (PubChem CID 164889457) has the molecular formula C28H33F4N3O4 and a molecular weight of 551.58 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]carbamate
• PubChem CID: 164889457
• Molecular Formula: C28H33F4N3O4
• Molecular Weight: 551.58 g/mol
• Exact Mass: 551.24
• IUPAC Name: tert-butyl N-[2-[4-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]carbamate
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCNC(=O)OC(C)(C)C)cc2F)N1CC(F)(F)CO
• InChI: InChI=1S/C28H33F4N3O4/c1-16-11-19-18-7-5-6-8-22(18)34-24(19)25(35(16)14-28(31,32)15-36)23-20(29)12-17(13-21(23)30)38-10-9-33-26(37)39-27(2,3)4/h5-8,12-13,16,25,34,36H,9-11,14-15H2,1-4H3,(H,33,37)/t16-,25-/m1/s1
• InChIKey: JSWFBLAOKPPKOA-PUAOIOHZSA-N
• XLogP: 5.31
• TPSA: 86.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.58
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[4-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]carbamate (CID 164889457) is tert-butyl N-[2-[4-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[4-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[4-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]carbamate is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCNC(=O)OC(C)(C)C)cc2F)N1CC(F)(F)CO.

What is the InChIKey of tert-butyl N-[2-[4-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]carbamate?

The InChIKey is JSWFBLAOKPPKOA-PUAOIOHZSA-N. The full InChI is InChI=1S/C28H33F4N3O4/c1-16-11-19-18-7-5-6-8-22(18)34-24(19)25(35(16)14-28(31,32)15-36)23-20(29)12-17(13-21(23)30)38-10-9-33-26(37)39-27(2,3)4/h5-8,12-13,16,25,34,36H,9-11,14-15H2,1-4H3,(H,33,37)/t16-,25-/m1/s1.

What are the key properties of tert-butyl N-[2-[4-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]carbamate?

tert-butyl N-[2-[4-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]carbamate has a molecular weight of 551.58 g/mol, XLogP of 5.31, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]carbamate is sourced from PubChem (CID 164889457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).