tert-butyl 2-[[8-bromo-3-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate

C27H32BrClN6O6 — CID 129249278

About tert-butyl 2-[[8-bromo-3-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate

tert-butyl 2-[[8-bromo-3-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate (PubChem CID 129249278) has the molecular formula C27H32BrClN6O6 and a molecular weight of 651.95 g/mol. Its IUPAC name is tert-butyl 2-[[8-bromo-3-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[8-bromo-3-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate
• PubChem CID: 129249278
• Molecular Formula: C27H32BrClN6O6
• Molecular Weight: 651.95 g/mol
• Exact Mass: 650.13
• IUPAC Name: tert-butyl 2-[[8-bromo-3-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate
• SMILES: Cn1c(=O)n(Cc2cc3c(Cl)cccc3n2C(=O)OC(C)(C)C)c(=O)c2c1nc(Br)n2CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H32BrClN6O6/c1-26(2,3)40-23(37)30-11-12-33-19-20(31-22(33)28)32(7)24(38)34(21(19)36)14-15-13-16-17(29)9-8-10-18(16)35(15)25(39)41-27(4,5)6/h8-10,13H,11-12,14H2,1-7H3,(H,30,37)
• InChIKey: DPPXMVYFVRECKJ-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 131.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.95
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[8-bromo-3-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate?

The IUPAC name of tert-butyl 2-[[8-bromo-3-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate (CID 129249278) is tert-butyl 2-[[8-bromo-3-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[[8-bromo-3-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate?

The canonical SMILES for tert-butyl 2-[[8-bromo-3-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate is Cn1c(=O)n(Cc2cc3c(Cl)cccc3n2C(=O)OC(C)(C)C)c(=O)c2c1nc(Br)n2CCNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[[8-bromo-3-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate?

The InChIKey is DPPXMVYFVRECKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrClN6O6/c1-26(2,3)40-23(37)30-11-12-33-19-20(31-22(33)28)32(7)24(38)34(21(19)36)14-15-13-16-17(29)9-8-10-18(16)35(15)25(39)41-27(4,5)6/h8-10,13H,11-12,14H2,1-7H3,(H,30,37).

What are the key properties of tert-butyl 2-[[8-bromo-3-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate?

tert-butyl 2-[[8-bromo-3-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate has a molecular weight of 651.95 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[8-bromo-3-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate is sourced from PubChem (CID 129249278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).