tert-butyl 3-[[1-cyano-2-[2,3-difluoro-4-(2-oxo-1,3-dihydroindol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C29H30F2N4O4 — CID 123653941

About tert-butyl 3-[[1-cyano-2-[2,3-difluoro-4-(2-oxo-1,3-dihydroindol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 3-[[1-cyano-2-[2,3-difluoro-4-(2-oxo-1,3-dihydroindol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 123653941) has the molecular formula C29H30F2N4O4 and a molecular weight of 536.58 g/mol. Its IUPAC name is tert-butyl 3-[[1-cyano-2-[2,3-difluoro-4-(2-oxo-1,3-dihydroindol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[1-cyano-2-[2,3-difluoro-4-(2-oxo-1,3-dihydroindol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 123653941
• Molecular Formula: C29H30F2N4O4
• Molecular Weight: 536.58 g/mol
• Exact Mass: 536.22
• IUPAC Name: tert-butyl 3-[[1-cyano-2-[2,3-difluoro-4-(2-oxo-1,3-dihydroindol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CCC(C2)C1C(=O)NC(C#N)Cc1ccc(-c2ccc3c(c2)NC(=O)C3)c(F)c1F
• InChI: InChI=1S/C29H30F2N4O4/c1-29(2,3)39-28(38)35-20-8-6-18(11-20)26(35)27(37)33-19(14-32)10-17-7-9-21(25(31)24(17)30)15-4-5-16-13-23(36)34-22(16)12-15/h4-5,7,9,12,18-20,26H,6,8,10-11,13H2,1-3H3,(H,33,37)(H,34,36)
• InChIKey: OWFSTYJMEFPWSA-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 111.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.58
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-cyano-2-[2,3-difluoro-4-(2-oxo-1,3-dihydroindol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl 3-[[1-cyano-2-[2,3-difluoro-4-(2-oxo-1,3-dihydroindol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 123653941) is tert-butyl 3-[[1-cyano-2-[2,3-difluoro-4-(2-oxo-1,3-dihydroindol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 3-[[1-cyano-2-[2,3-difluoro-4-(2-oxo-1,3-dihydroindol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 3-[[1-cyano-2-[2,3-difluoro-4-(2-oxo-1,3-dihydroindol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C2CCC(C2)C1C(=O)NC(C#N)Cc1ccc(-c2ccc3c(c2)NC(=O)C3)c(F)c1F.

What is the InChIKey of tert-butyl 3-[[1-cyano-2-[2,3-difluoro-4-(2-oxo-1,3-dihydroindol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is OWFSTYJMEFPWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N4O4/c1-29(2,3)39-28(38)35-20-8-6-18(11-20)26(35)27(37)33-19(14-32)10-17-7-9-21(25(31)24(17)30)15-4-5-16-13-23(36)34-22(16)12-15/h4-5,7,9,12,18-20,26H,6,8,10-11,13H2,1-3H3,(H,33,37)(H,34,36).

What are the key properties of tert-butyl 3-[[1-cyano-2-[2,3-difluoro-4-(2-oxo-1,3-dihydroindol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl 3-[[1-cyano-2-[2,3-difluoro-4-(2-oxo-1,3-dihydroindol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 536.58 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[1-cyano-2-[2,3-difluoro-4-(2-oxo-1,3-dihydroindol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 123653941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).