tert-butyl 2-[5-[6-phenyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C40H41N7O3 — CID 123559684

About tert-butyl 2-[5-[6-phenyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[5-[6-phenyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 123559684) has the molecular formula C40H41N7O3 and a molecular weight of 667.81 g/mol. Its IUPAC name is tert-butyl 2-[5-[6-phenyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-[6-phenyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 123559684
• Molecular Formula: C40H41N7O3
• Molecular Weight: 667.81 g/mol
• Exact Mass: 667.33
• IUPAC Name: tert-butyl 2-[5-[6-phenyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC1c1ncc(-c2ccc3c(c2)OC(c2ccccc2)n2c-3cc3cc(-c4cnc(C5CCCN5)[nH]4)ccc32)[nH]1
• InChI: InChI=1S/C40H41N7O3/c1-40(2,3)50-39(48)46-18-8-12-33(46)37-43-23-31(45-37)26-13-15-28-34-20-27-19-25(30-22-42-36(44-30)29-11-7-17-41-29)14-16-32(27)47(34)38(49-35(28)21-26)24-9-5-4-6-10-24/h4-6,9-10,13-16,19-23,29,33,38,41H,7-8,11-12,17-18H2,1-3H3,(H,42,44)(H,43,45)
• InChIKey: HXULHTXLYTYDRL-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 113.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.81
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[6-phenyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[5-[6-phenyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 123559684) is tert-butyl 2-[5-[6-phenyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[5-[6-phenyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[5-[6-phenyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1ncc(-c2ccc3c(c2)OC(c2ccccc2)n2c-3cc3cc(-c4cnc(C5CCCN5)[nH]4)ccc32)[nH]1.

What is the InChIKey of tert-butyl 2-[5-[6-phenyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is HXULHTXLYTYDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41N7O3/c1-40(2,3)50-39(48)46-18-8-12-33(46)37-43-23-31(45-37)26-13-15-28-34-20-27-19-25(30-22-42-36(44-30)29-11-7-17-41-29)14-16-32(27)47(34)38(49-35(28)21-26)24-9-5-4-6-10-24/h4-6,9-10,13-16,19-23,29,33,38,41H,7-8,11-12,17-18H2,1-3H3,(H,42,44)(H,43,45).

What are the key properties of tert-butyl 2-[5-[6-phenyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl 2-[5-[6-phenyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 667.81 g/mol, XLogP of 8.52, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-[6-phenyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123559684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).