tert-butyl 4-chloro-2-[[8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione

C59H59Cl3N18O11 — CID 172950653

IUPACtert-butyl 4-chloro-2-[[8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione
SMILESC/C(=N/O)c1nc2c(c(=O)n(Cc3cc4c(Cl)cccc4[nH]3)c(=O)n2C)n1C.C/C(=N/O)c1nc2c(c(=O)n(Cc3cc4c(Cl)cccc4n3C(=O)OC(C)(C)C)c(=O)n2C)n1C.C/C(=N\O)c1nc2c(c(=O)n(Cc3cc4c(Cl)cccc4[nH]3)c(=O)n2C)n1C
InChIInChI=1S/C23H25ClN6O5.2C18H17ClN6O3/c1-12(26-34)18-25-19-17(27(18)5)20(31)29(21(32)28(19)6)11-13-10-14-15(24)8-7-9-16(14)30(13)22(33)35-23(2,3)4;2*1-9(22-28)15-21-16-14(23(15)2)17(26)25(18(27)24(16)3)8-10-7-11-12(19)5-4-6-13(11)20-10/h7-10,34H,11H2,1-6H3;2*4-7,20,28H,8H2,1-3H3/b26-12-;22-9+;22-9-
InChIKeyGZHQZOAXBIGLHI-DZQVVICESA-N
MW1302.59 g/mol
LogP6.70
Rot. Bonds9

About tert-butyl 4-chloro-2-[[8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione

tert-butyl 4-chloro-2-[[8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 172950653) has the molecular formula C59H59Cl3N18O11 and a molecular weight of 1302.59 g/mol. Its IUPAC name is tert-butyl 4-chloro-2-[[8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Nametert-butyl 4-chloro-2-[[8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione
PubChem CID172950653
Molecular FormulaC59H59Cl3N18O11
Molecular Weight1302.59 g/mol
Exact Mass1300.37
IUPAC Nametert-butyl 4-chloro-2-[[8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione
SMILESC/C(=N/O)c1nc2c(c(=O)n(Cc3cc4c(Cl)cccc4[nH]3)c(=O)n2C)n1C.C/C(=N/O)c1nc2c(c(=O)n(Cc3cc4c(Cl)cccc4n3C(=O)OC(C)(C)C)c(=O)n2C)n1C.C/C(=N\O)c1nc2c(c(=O)n(Cc3cc4c(Cl)cccc4[nH]3)c(=O)n2C)n1C
InChIInChI=1S/C23H25ClN6O5.2C18H17ClN6O3/c1-12(26-34)18-25-19-17(27(18)5)20(31)29(21(32)28(19)6)11-13-10-14-15(24)8-7-9-16(14)30(13)22(33)35-23(2,3)4;2*1-9(22-28)15-21-16-14(23(15)2)17(26)25(18(27)24(16)3)8-10-7-11-12(19)5-4-6-13(11)20-10/h7-10,34H,11H2,1-6H3;2*4-7,20,28H,8H2,1-3H3/b26-12-;22-9+;22-9-
InChIKeyGZHQZOAXBIGLHI-DZQVVICESA-N
XLogP6.70
TPSA346.04 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds9
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001302.59
LogP ≤ 56.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-chloro-2-[[8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-2-[[8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of tert-butyl 4-chloro-2-[[8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione (CID 172950653) is tert-butyl 4-chloro-2-[[8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for tert-butyl 4-chloro-2-[[8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for tert-butyl 4-chloro-2-[[8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione is C/C(=N/O)c1nc2c(c(=O)n(Cc3cc4c(Cl)cccc4[nH]3)c(=O)n2C)n1C.C/C(=N/O)c1nc2c(c(=O)n(Cc3cc4c(Cl)cccc4n3C(=O)OC(C)(C)C)c(=O)n2C)n1C.C/C(=N\O)c1nc2c(c(=O)n(Cc3cc4c(Cl)cccc4[nH]3)c(=O)n2C)n1C.
What is the InChIKey of tert-butyl 4-chloro-2-[[8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is GZHQZOAXBIGLHI-DZQVVICESA-N. The full InChI is InChI=1S/C23H25ClN6O5.2C18H17ClN6O3/c1-12(26-34)18-25-19-17(27(18)5)20(31)29(21(32)28(19)6)11-13-10-14-15(24)8-7-9-16(14)30(13)22(33)35-23(2,3)4;2*1-9(22-28)15-21-16-14(23(15)2)17(26)25(18(27)24(16)3)8-10-7-11-12(19)5-4-6-13(11)20-10/h7-10,34H,11H2,1-6H3;2*4-7,20,28H,8H2,1-3H3/b26-12-;22-9+;22-9-.
What are the key properties of tert-butyl 4-chloro-2-[[8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione?
tert-butyl 4-chloro-2-[[8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 1302.59 g/mol, XLogP of 6.70, 9 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloro-2-[[8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione;1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 172950653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).