tert-butyl 4-chloro-2-[[8-[(E)-N-[(4-chloro-1H-indol-2-yl)methoxy]-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate

C36H32Cl2N8O5 — CID 129269185

IUPACtert-butyl 4-chloro-2-[[8-[(E)-N-[(4-chloro-1H-indol-2-yl)methoxy]-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
SMILESCn1c(/C(=N/OCc2cc3c(Cl)cccc3[nH]2)c2ccncc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C
InChIInChI=1S/C36H32Cl2N8O5/c1-36(2,3)51-35(49)46-22(17-24-26(38)9-7-11-28(24)46)18-45-33(47)30-32(44(5)34(45)48)41-31(43(30)4)29(20-12-14-39-15-13-20)42-50-19-21-16-23-25(37)8-6-10-27(23)40-21/h6-17,40H,18-19H2,1-5H3/b42-29+
InChIKeyXBRKHBORCVZCJV-JSKGAOECSA-N
MW727.61 g/mol
LogP6.37
Rot. Bonds7

About tert-butyl 4-chloro-2-[[8-[(E)-N-[(4-chloro-1H-indol-2-yl)methoxy]-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate

tert-butyl 4-chloro-2-[[8-[(E)-N-[(4-chloro-1H-indol-2-yl)methoxy]-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate (PubChem CID 129269185) has the molecular formula C36H32Cl2N8O5 and a molecular weight of 727.61 g/mol. Its IUPAC name is tert-butyl 4-chloro-2-[[8-[(E)-N-[(4-chloro-1H-indol-2-yl)methoxy]-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-chloro-2-[[8-[(E)-N-[(4-chloro-1H-indol-2-yl)methoxy]-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
PubChem CID129269185
Molecular FormulaC36H32Cl2N8O5
Molecular Weight727.61 g/mol
Exact Mass726.19
IUPAC Nametert-butyl 4-chloro-2-[[8-[(E)-N-[(4-chloro-1H-indol-2-yl)methoxy]-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
SMILESCn1c(/C(=N/OCc2cc3c(Cl)cccc3[nH]2)c2ccncc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C
InChIInChI=1S/C36H32Cl2N8O5/c1-36(2,3)51-35(49)46-22(17-24-26(38)9-7-11-28(24)46)18-45-33(47)30-32(44(5)34(45)48)41-31(43(30)4)29(20-12-14-39-15-13-20)42-50-19-21-16-23-25(37)8-6-10-27(23)40-21/h6-17,40H,18-19H2,1-5H3/b42-29+
InChIKeyXBRKHBORCVZCJV-JSKGAOECSA-N
XLogP6.37
TPSA143.32 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500727.61
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-2-[[8-[(E)-N-[(4-chloro-1H-indol-2-yl)methoxy]-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 4-chloro-2-[[8-[(E)-N-[(4-chloro-1H-indol-2-yl)methoxy]-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate (CID 129269185) is tert-butyl 4-chloro-2-[[8-[(E)-N-[(4-chloro-1H-indol-2-yl)methoxy]-C-pyridin-4-ylcarbonimidoyl]-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-[(4-chloro-1H-indol-2-yl)methoxy]-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 4-chloro-2-[[8-[(E)-N-[(4-chloro-1H-indol-2-yl)methoxy]-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate is Cn1c(/C(=N/OCc2cc3c(Cl)cccc3[nH]2)c2ccncc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C.
What is the InChIKey of tert-butyl 4-chloro-2-[[8-[(E)-N-[(4-chloro-1H-indol-2-yl)methoxy]-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?
The InChIKey is XBRKHBORCVZCJV-JSKGAOECSA-N. The full InChI is InChI=1S/C36H32Cl2N8O5/c1-36(2,3)51-35(49)46-22(17-24-26(38)9-7-11-28(24)46)18-45-33(47)30-32(44(5)34(45)48)41-31(43(30)4)29(20-12-14-39-15-13-20)42-50-19-21-16-23-25(37)8-6-10-27(23)40-21/h6-17,40H,18-19H2,1-5H3/b42-29+.
What are the key properties of tert-butyl 4-chloro-2-[[8-[(E)-N-[(4-chloro-1H-indol-2-yl)methoxy]-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?
tert-butyl 4-chloro-2-[[8-[(E)-N-[(4-chloro-1H-indol-2-yl)methoxy]-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate has a molecular weight of 727.61 g/mol, XLogP of 6.37, 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-[(E)-N-[(4-chloro-1H-indol-2-yl)methoxy]-C-pyridin-4-ylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 129269185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).