tert-butyl 4-chloro-2-[[8-[4-(2-ethoxy-2-oxoethyl)anilino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate

C31H33ClN6O6 — CID 129249841

About tert-butyl 4-chloro-2-[[8-[4-(2-ethoxy-2-oxoethyl)anilino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate

tert-butyl 4-chloro-2-[[8-[4-(2-ethoxy-2-oxoethyl)anilino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate (PubChem CID 129249841) has the molecular formula C31H33ClN6O6 and a molecular weight of 621.09 g/mol. Its IUPAC name is tert-butyl 4-chloro-2-[[8-[4-(2-ethoxy-2-oxoethyl)anilino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-chloro-2-[[8-[4-(2-ethoxy-2-oxoethyl)anilino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
• PubChem CID: 129249841
• Molecular Formula: C31H33ClN6O6
• Molecular Weight: 621.09 g/mol
• Exact Mass: 620.22
• IUPAC Name: tert-butyl 4-chloro-2-[[8-[4-(2-ethoxy-2-oxoethyl)anilino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
• SMILES: CCOC(=O)Cc1ccc(Nc2nc3c(c(=O)n(Cc4cc5c(Cl)cccc5n4C(=O)OC(C)(C)C)c(=O)n3C)n2C)cc1
• InChI: InChI=1S/C31H33ClN6O6/c1-7-43-24(39)15-18-11-13-19(14-12-18)33-28-34-26-25(35(28)5)27(40)37(29(41)36(26)6)17-20-16-21-22(32)9-8-10-23(21)38(20)30(42)44-31(2,3)4/h8-14,16H,7,15,17H2,1-6H3,(H,33,34)
• InChIKey: ZBPYVBHQMYGAJV-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 131.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.09
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-2-[[8-[4-(2-ethoxy-2-oxoethyl)anilino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?

The IUPAC name of tert-butyl 4-chloro-2-[[8-[4-(2-ethoxy-2-oxoethyl)anilino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate (CID 129249841) is tert-butyl 4-chloro-2-[[8-[4-(2-ethoxy-2-oxoethyl)anilino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate.

What is the SMILES notation for tert-butyl 4-chloro-2-[[8-[4-(2-ethoxy-2-oxoethyl)anilino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 4-chloro-2-[[8-[4-(2-ethoxy-2-oxoethyl)anilino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate is CCOC(=O)Cc1ccc(Nc2nc3c(c(=O)n(Cc4cc5c(Cl)cccc5n4C(=O)OC(C)(C)C)c(=O)n3C)n2C)cc1.

What is the InChIKey of tert-butyl 4-chloro-2-[[8-[4-(2-ethoxy-2-oxoethyl)anilino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?

The InChIKey is ZBPYVBHQMYGAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN6O6/c1-7-43-24(39)15-18-11-13-19(14-12-18)33-28-34-26-25(35(28)5)27(40)37(29(41)36(26)6)17-20-16-21-22(32)9-8-10-23(21)38(20)30(42)44-31(2,3)4/h8-14,16H,7,15,17H2,1-6H3,(H,33,34).

What are the key properties of tert-butyl 4-chloro-2-[[8-[4-(2-ethoxy-2-oxoethyl)anilino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?

tert-butyl 4-chloro-2-[[8-[4-(2-ethoxy-2-oxoethyl)anilino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate has a molecular weight of 621.09 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-chloro-2-[[8-[4-(2-ethoxy-2-oxoethyl)anilino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 129249841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).