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

C23H25ClN6O5 — CID 137223060

IUPACtert-butyl 4-chloro-2-[[8-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
SMILESC/C(=N\O)c1nc2c(c(=O)n(Cc3cc4c(Cl)cccc4n3C(=O)OC(C)(C)C)c(=O)n2C)n1C
InChIInChI=1S/C23H25ClN6O5/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/h7-10,34H,11H2,1-6H3/b26-12+
InChIKeyFJOIERJKYGKPIL-RPPGKUMJSA-N
MW500.94 g/mol
LogP3.07
Rot. Bonds3

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

tert-butyl 4-chloro-2-[[8-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate (PubChem CID 137223060) has the molecular formula C23H25ClN6O5 and a molecular weight of 500.94 g/mol. Its IUPAC name is tert-butyl 4-chloro-2-[[8-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-chloro-2-[[8-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
PubChem CID137223060
Molecular FormulaC23H25ClN6O5
Molecular Weight500.94 g/mol
Exact Mass500.16
IUPAC Nametert-butyl 4-chloro-2-[[8-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
SMILESC/C(=N\O)c1nc2c(c(=O)n(Cc3cc4c(Cl)cccc4n3C(=O)OC(C)(C)C)c(=O)n2C)n1C
InChIInChI=1S/C23H25ClN6O5/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/h7-10,34H,11H2,1-6H3/b26-12+
InChIKeyFJOIERJKYGKPIL-RPPGKUMJSA-N
XLogP3.07
TPSA125.64 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.94
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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'}

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Related Compounds

tert-butyl 4-chloro-2-[[3-ethyl-8-[(E)-N-hydroxy-C-methylcarbonimidoyl]-7-methyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
CID 137223250
tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
CID 129250092
tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
CID 129250036
tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzimidazole-1-carboxylate
CID 129269306
tert-butyl 3-[(4-chloro-1H-indol-2-yl)methyl]-1-methyl-2,4-dioxo-7,9-dihydro-6H-purino[7,8-a]pyrazine-8-carboxylate
CID 129269198
1-[(7-chloro-1-methylindol-2-yl)methyl]-8-methoxy-3,7-dimethylpurine-2,6-dione
CID 129269775
tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]-6-oxo-2H-purin-1-yl]methyl]indole-1-carboxylate
CID 167130898
8-[(Z)-N-[(4-chloro-1H-indol-2-yl)methoxy]-C-pyridin-4-ylcarbonimidoyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129249661
tert-butyl 2,3-dichloroindole-1-carboxylate
CID 122227437
tert-butyl 2-[[3-(methylamino)-2-oxo-1-pyridinyl]methyl]-4-(2-methylpropyl)indole-1-carboxylate
CID 153402793
tert-butyl 4-chloro-2-[[[[1,5-dimethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]imidazol-4-yl]-methylcarbamoyl]-formylamino]methyl]indole-1-carboxylate
CID 129269744
2-[[8-(2-ethoxy-2-oxoethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid
CID 129249463

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-2-[[8-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 4-chloro-2-[[8-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate (CID 137223060) is tert-butyl 4-chloro-2-[[8-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-chloro-2-[[8-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 4-chloro-2-[[8-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate is C/C(=N\O)c1nc2c(c(=O)n(Cc3cc4c(Cl)cccc4n3C(=O)OC(C)(C)C)c(=O)n2C)n1C.
What is the InChIKey of tert-butyl 4-chloro-2-[[8-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?
The InChIKey is FJOIERJKYGKPIL-RPPGKUMJSA-N. The full InChI is InChI=1S/C23H25ClN6O5/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/h7-10,34H,11H2,1-6H3/b26-12+.
What are the key properties of tert-butyl 4-chloro-2-[[8-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?
tert-butyl 4-chloro-2-[[8-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate has a molecular weight of 500.94 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloro-2-[[8-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 137223060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).