tert-butyl 3-[[4-[(1R,3S)-2-(2,2-difluoro-3-hydroxypropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-hydroxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[4-[(1S,3S)-2-(2,2-difluoro-3-hydroxypropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-hydroxymethyl]azetidine-1-carboxylate

C60H68F10N6O8 — CID 157240620

About tert-butyl 3-[[4-[(1R,3S)-2-(2,2-difluoro-3-hydroxypropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-hydroxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[4-[(1S,3S)-2-(2,2-difluoro-3-hydroxypropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-hydroxymethyl]azetidine-1-carboxylate

tert-butyl 3-[[4-[(1R,3S)-2-(2,2-difluoro-3-hydroxypropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-hydroxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[4-[(1S,3S)-2-(2,2-difluoro-3-hydroxypropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-hydroxymethyl]azetidine-1-carboxylate (PubChem CID 157240620) has the molecular formula C60H68F10N6O8 and a molecular weight of 1191.22 g/mol. Its IUPAC name is tert-butyl 3-[[4-[(1R,3S)-2-(2,2-difluoro-3-hydroxypropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-hydroxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[4-[(1S,3S)-2-(2,2-difluoro-3-hydroxypropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-hydroxymethyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-[(1R,3S)-2-(2,2-difluoro-3-hydroxypropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-hydroxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[4-[(1S,3S)-2-(2,2-difluoro-3-hydroxypropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-hydroxymethyl]azetidine-1-carboxylate
• PubChem CID: 157240620
• Molecular Formula: C60H68F10N6O8
• Molecular Weight: 1191.22 g/mol
• Exact Mass: 1190.49
• IUPAC Name: tert-butyl 3-[[4-[(1R,3S)-2-(2,2-difluoro-3-hydroxypropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-hydroxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[4-[(1S,3S)-2-(2,2-difluoro-3-hydroxypropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-hydroxymethyl]azetidine-1-carboxylate
• SMILES: C[C@H]1Cc2c([nH]c3c(F)cccc23)[C@@H](c2c(F)cc(C(O)C3CN(C(=O)OC(C)(C)C)C3)cc2F)N1CC(F)(F)CO.C[C@H]1Cc2c([nH]c3c(F)cccc23)[C@H](c2c(F)cc(C(O)C3CN(C(=O)OC(C)(C)C)C3)cc2F)N1CC(F)(F)CO
• InChI: InChI=1S/2C30H34F5N3O4/c2*1-15-8-19-18-6-5-7-20(31)24(18)36-25(19)26(38(15)13-30(34,35)14-39)23-21(32)9-16(10-22(23)33)27(40)17-11-37(12-17)28(41)42-29(2,3)4/h2*5-7,9-10,15,17,26-27,36,39-40H,8,11-14H2,1-4H3/t15-,26+,27?;15-,26-,27?/m00/s1
• InChIKey: AVEBLIAYGNCJBU-IIYJWDQUSA-N
• XLogP: 10.90
• TPSA: 178.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1191.22
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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-[[4-[(1R,3S)-2-(2,2-difluoro-3-hydroxypropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-hydroxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[4-[(1S,3S)-2-(2,2-difluoro-3-hydroxypropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-hydroxymethyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[4-[(1R,3S)-2-(2,2-difluoro-3-hydroxypropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-hydroxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[4-[(1S,3S)-2-(2,2-difluoro-3-hydroxypropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-hydroxymethyl]azetidine-1-carboxylate (CID 157240620) is tert-butyl 3-[[4-[(1R,3S)-2-(2,2-difluoro-3-hydroxypropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-hydroxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[4-[(1S,3S)-2-(2,2-difluoro-3-hydroxypropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-hydroxymethyl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[4-[(1R,3S)-2-(2,2-difluoro-3-hydroxypropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-hydroxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[4-[(1S,3S)-2-(2,2-difluoro-3-hydroxypropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-hydroxymethyl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[4-[(1R,3S)-2-(2,2-difluoro-3-hydroxypropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-hydroxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[4-[(1S,3S)-2-(2,2-difluoro-3-hydroxypropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-hydroxymethyl]azetidine-1-carboxylate is C[C@H]1Cc2c([nH]c3c(F)cccc23)[C@@H](c2c(F)cc(C(O)C3CN(C(=O)OC(C)(C)C)C3)cc2F)N1CC(F)(F)CO.C[C@H]1Cc2c([nH]c3c(F)cccc23)[C@H](c2c(F)cc(C(O)C3CN(C(=O)OC(C)(C)C)C3)cc2F)N1CC(F)(F)CO.

What is the InChIKey of tert-butyl 3-[[4-[(1R,3S)-2-(2,2-difluoro-3-hydroxypropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-hydroxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[4-[(1S,3S)-2-(2,2-difluoro-3-hydroxypropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-hydroxymethyl]azetidine-1-carboxylate?

The InChIKey is AVEBLIAYGNCJBU-IIYJWDQUSA-N. The full InChI is InChI=1S/2C30H34F5N3O4/c2*1-15-8-19-18-6-5-7-20(31)24(18)36-25(19)26(38(15)13-30(34,35)14-39)23-21(32)9-16(10-22(23)33)27(40)17-11-37(12-17)28(41)42-29(2,3)4/h2*5-7,9-10,15,17,26-27,36,39-40H,8,11-14H2,1-4H3/t15-,26+,27?;15-,26-,27?/m00/s1.

What are the key properties of tert-butyl 3-[[4-[(1R,3S)-2-(2,2-difluoro-3-hydroxypropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-hydroxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[4-[(1S,3S)-2-(2,2-difluoro-3-hydroxypropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-hydroxymethyl]azetidine-1-carboxylate?

tert-butyl 3-[[4-[(1R,3S)-2-(2,2-difluoro-3-hydroxypropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-hydroxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[4-[(1S,3S)-2-(2,2-difluoro-3-hydroxypropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-hydroxymethyl]azetidine-1-carboxylate has a molecular weight of 1191.22 g/mol, XLogP of 10.90, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-[(1R,3S)-2-(2,2-difluoro-3-hydroxypropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-hydroxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[4-[(1S,3S)-2-(2,2-difluoro-3-hydroxypropyl)-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-hydroxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 157240620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).