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

C29H30ClN7O5 — CID 129249158

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

tert-butyl 2-[[8-[4-(2-amino-2-oxoethyl)anilino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate (PubChem CID 129249158) has the molecular formula C29H30ClN7O5 and a molecular weight of 592.06 g/mol. Its IUPAC name is tert-butyl 2-[[8-[4-(2-amino-2-oxoethyl)anilino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[8-[4-(2-amino-2-oxoethyl)anilino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate
• PubChem CID: 129249158
• Molecular Formula: C29H30ClN7O5
• Molecular Weight: 592.06 g/mol
• Exact Mass: 591.20
• IUPAC Name: tert-butyl 2-[[8-[4-(2-amino-2-oxoethyl)anilino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate
• SMILES: Cn1c(Nc2ccc(CC(N)=O)cc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C
• InChI: InChI=1S/C29H30ClN7O5/c1-29(2,3)42-28(41)37-18(14-19-20(30)7-6-8-21(19)37)15-36-25(39)23-24(35(5)27(36)40)33-26(34(23)4)32-17-11-9-16(10-12-17)13-22(31)38/h6-12,14H,13,15H2,1-5H3,(H2,31,38)(H,32,33)
• InChIKey: YDAAZUGLPYMOKW-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 148.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.06
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[[8-[4-(2-amino-2-oxoethyl)anilino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate (CID 129249158) is tert-butyl 2-[[8-[4-(2-amino-2-oxoethyl)anilino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate.

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

The canonical SMILES for tert-butyl 2-[[8-[4-(2-amino-2-oxoethyl)anilino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate is Cn1c(Nc2ccc(CC(N)=O)cc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C.

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

The InChIKey is YDAAZUGLPYMOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN7O5/c1-29(2,3)42-28(41)37-18(14-19-20(30)7-6-8-21(19)37)15-36-25(39)23-24(35(5)27(36)40)33-26(34(23)4)32-17-11-9-16(10-12-17)13-22(31)38/h6-12,14H,13,15H2,1-5H3,(H2,31,38)(H,32,33).

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

tert-butyl 2-[[8-[4-(2-amino-2-oxoethyl)anilino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate has a molecular weight of 592.06 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[8-[4-(2-amino-2-oxoethyl)anilino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate is sourced from PubChem (CID 129249158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).