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

C23H24ClN5O5 — CID 129249270

IUPACtert-butyl 2-[(8-acetyl-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate
SMILESCC(=O)c1nc2c(c(=O)n(Cc3cc4c(Cl)cccc4n3C(=O)OC(C)(C)C)c(=O)n2C)n1C
InChIInChI=1S/C23H24ClN5O5/c1-12(30)18-25-19-17(26(18)5)20(31)28(21(32)27(19)6)11-13-10-14-15(24)8-7-9-16(14)29(13)22(33)34-23(2,3)4/h7-10H,11H2,1-6H3
InChIKeyIERXHPFGUBMKOP-UHFFFAOYSA-N
MW485.93 g/mol
LogP3.08
Rot. Bonds3

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

tert-butyl 2-[(8-acetyl-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate (PubChem CID 129249270) has the molecular formula C23H24ClN5O5 and a molecular weight of 485.93 g/mol. Its IUPAC name is tert-butyl 2-[(8-acetyl-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(8-acetyl-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate
PubChem CID129249270
Molecular FormulaC23H24ClN5O5
Molecular Weight485.93 g/mol
Exact Mass485.15
IUPAC Nametert-butyl 2-[(8-acetyl-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate
SMILESCC(=O)c1nc2c(c(=O)n(Cc3cc4c(Cl)cccc4n3C(=O)OC(C)(C)C)c(=O)n2C)n1C
InChIInChI=1S/C23H24ClN5O5/c1-12(30)18-25-19-17(26(18)5)20(31)28(21(32)27(19)6)11-13-10-14-15(24)8-7-9-16(14)29(13)22(33)34-23(2,3)4/h7-10H,11H2,1-6H3
InChIKeyIERXHPFGUBMKOP-UHFFFAOYSA-N
XLogP3.08
TPSA110.12 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.93
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 2-[(8-acetyl-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate with MolForge

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Related Compounds

3-[4-[[1-[(4-chloranyl-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-bis(oxidanylidene)purin-8-yl]amino]-6-methyl-pyrimidin-2-yl]propanoic acid
CID 156026016
6-[3-[4-(3-Chlorophenyl)piperazin-1-yl]propyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 44513279
8-(4-chlorophenyl)-1,3,6-trimethyl-7-phenyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
CID 5302343
7-[(2-Chlorophenyl)methyl]-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione
CID 666399
8-(3-chloro-2-methylphenyl)-1-methyl-3-(2-methylallyl)-7,8-dihydro-1H-imidazo[2,1-f]purine-2,4(3H,6H)-dione
CID 666617
6-(3-Chloro-2-methylphenyl)-4-methyl-2-prop-2-enyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 667153
8-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}-1,3-dimethyl-7-(2-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 667336
3-[(2-chlorophenyl)methyl]-1-methyl-8-phenyl-1H,2H,3H,4H,6H,7H,8H-imidazo[1,2-g]purine-2,4-dione
CID 3663430
7-(2-chlorobenzyl)-8-{[2-(1H-indol-3-yl)ethyl]amino}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 4874767
8-(3-chlorophenyl)-1,3-dimethyl-7-(4-methylphenyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
CID 5302391
2-[6-(3-Chloro-2-methylphenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetic acid
CID 6485050
2-Butyl-6-(3-chloro-4-methylphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 7585729

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(8-acetyl-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate?
The IUPAC name of tert-butyl 2-[(8-acetyl-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate (CID 129249270) is tert-butyl 2-[(8-acetyl-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(8-acetyl-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(8-acetyl-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate is CC(=O)c1nc2c(c(=O)n(Cc3cc4c(Cl)cccc4n3C(=O)OC(C)(C)C)c(=O)n2C)n1C.
What is the InChIKey of tert-butyl 2-[(8-acetyl-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate?
The InChIKey is IERXHPFGUBMKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O5/c1-12(30)18-25-19-17(26(18)5)20(31)28(21(32)27(19)6)11-13-10-14-15(24)8-7-9-16(14)29(13)22(33)34-23(2,3)4/h7-10H,11H2,1-6H3.
What are the key properties of tert-butyl 2-[(8-acetyl-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate?
tert-butyl 2-[(8-acetyl-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate has a molecular weight of 485.93 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(8-acetyl-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate is sourced from PubChem (CID 129249270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).