N-[2-tert-butyl-6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]indol-5-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide

C33H33F3N2O6 — CID 140767064

About N-[2-tert-butyl-6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]indol-5-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide

N-[2-tert-butyl-6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]indol-5-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide (PubChem CID 140767064) has the molecular formula C33H33F3N2O6 and a molecular weight of 610.63 g/mol. Its IUPAC name is N-[2-tert-butyl-6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]indol-5-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide.

Molecular Properties

• Compound Name: N-[2-tert-butyl-6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]indol-5-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide
• PubChem CID: 140767064
• Molecular Formula: C33H33F3N2O6
• Molecular Weight: 610.63 g/mol
• Exact Mass: 610.23
• IUPAC Name: N-[2-tert-butyl-6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]indol-5-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide
• SMILES: CC(C)(C)c1cc2cc(NC(=O)C3(C)COc4cc5c(cc43)OC(F)(F)O5)c(F)cc2n1C[C@@H](O)COCc1ccccc1
• InChI: InChI=1S/C33H33F3N2O6/c1-31(2,3)29-11-20-10-24(23(34)13-25(20)38(29)15-21(39)17-41-16-19-8-6-5-7-9-19)37-30(40)32(4)18-42-26-14-28-27(12-22(26)32)43-33(35,36)44-28/h5-14,21,39H,15-18H2,1-4H3,(H,37,40)/t21-,32?/m1/s1
• InChIKey: GMBQENADHXJHIF-LFDVRYLKSA-N
• XLogP: 6.27
• TPSA: 91.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.63
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]indol-5-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide?

The IUPAC name of N-[2-tert-butyl-6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]indol-5-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide (CID 140767064) is N-[2-tert-butyl-6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]indol-5-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide.

What is the SMILES notation for N-[2-tert-butyl-6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]indol-5-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide?

The canonical SMILES for N-[2-tert-butyl-6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]indol-5-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide is CC(C)(C)c1cc2cc(NC(=O)C3(C)COc4cc5c(cc43)OC(F)(F)O5)c(F)cc2n1C[C@@H](O)COCc1ccccc1.

What is the InChIKey of N-[2-tert-butyl-6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]indol-5-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide?

The InChIKey is GMBQENADHXJHIF-LFDVRYLKSA-N. The full InChI is InChI=1S/C33H33F3N2O6/c1-31(2,3)29-11-20-10-24(23(34)13-25(20)38(29)15-21(39)17-41-16-19-8-6-5-7-9-19)37-30(40)32(4)18-42-26-14-28-27(12-22(26)32)43-33(35,36)44-28/h5-14,21,39H,15-18H2,1-4H3,(H,37,40)/t21-,32?/m1/s1.

What are the key properties of N-[2-tert-butyl-6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]indol-5-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide?

N-[2-tert-butyl-6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]indol-5-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide has a molecular weight of 610.63 g/mol, XLogP of 6.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-tert-butyl-6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]indol-5-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide is sourced from PubChem (CID 140767064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).