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

C24H27ClN6O5 — CID 137223250

IUPACtert-butyl 4-chloro-2-[[3-ethyl-8-[(E)-N-hydroxy-C-methylcarbonimidoyl]-7-methyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
SMILESCCn1c(=O)n(Cc2cc3c(Cl)cccc3n2C(=O)OC(C)(C)C)c(=O)c2c1nc(/C(C)=N/O)n2C
InChIInChI=1S/C24H27ClN6O5/c1-7-29-20-18(28(6)19(26-20)13(2)27-35)21(32)30(22(29)33)12-14-11-15-16(25)9-8-10-17(15)31(14)23(34)36-24(3,4)5/h8-11,35H,7,12H2,1-6H3/b27-13+
InChIKeyCMRKKWAPCNAQLJ-UVHMKAGCSA-N
MW514.97 g/mol
LogP3.55
Rot. Bonds4

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

tert-butyl 4-chloro-2-[[3-ethyl-8-[(E)-N-hydroxy-C-methylcarbonimidoyl]-7-methyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate (PubChem CID 137223250) has the molecular formula C24H27ClN6O5 and a molecular weight of 514.97 g/mol. Its IUPAC name is tert-butyl 4-chloro-2-[[3-ethyl-8-[(E)-N-hydroxy-C-methylcarbonimidoyl]-7-methyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-chloro-2-[[3-ethyl-8-[(E)-N-hydroxy-C-methylcarbonimidoyl]-7-methyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
PubChem CID137223250
Molecular FormulaC24H27ClN6O5
Molecular Weight514.97 g/mol
Exact Mass514.17
IUPAC Nametert-butyl 4-chloro-2-[[3-ethyl-8-[(E)-N-hydroxy-C-methylcarbonimidoyl]-7-methyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
SMILESCCn1c(=O)n(Cc2cc3c(Cl)cccc3n2C(=O)OC(C)(C)C)c(=O)c2c1nc(/C(C)=N/O)n2C
InChIInChI=1S/C24H27ClN6O5/c1-7-29-20-18(28(6)19(26-20)13(2)27-35)21(32)30(22(29)33)12-14-11-15-16(25)9-8-10-17(15)31(14)23(34)36-24(3,4)5/h8-11,35H,7,12H2,1-6H3/b27-13+
InChIKeyCMRKKWAPCNAQLJ-UVHMKAGCSA-N
XLogP3.55
TPSA125.64 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.97
LogP ≤ 53.55
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-2-[[3-ethyl-8-[(E)-N-hydroxy-C-methylcarbonimidoyl]-7-methyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?
The IUPAC name of 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) is tert-butyl 4-chloro-2-[[3-ethyl-8-[(E)-N-hydroxy-C-methylcarbonimidoyl]-7-methyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-chloro-2-[[3-ethyl-8-[(E)-N-hydroxy-C-methylcarbonimidoyl]-7-methyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 4-chloro-2-[[3-ethyl-8-[(E)-N-hydroxy-C-methylcarbonimidoyl]-7-methyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate is CCn1c(=O)n(Cc2cc3c(Cl)cccc3n2C(=O)OC(C)(C)C)c(=O)c2c1nc(/C(C)=N/O)n2C.
What is the InChIKey of tert-butyl 4-chloro-2-[[3-ethyl-8-[(E)-N-hydroxy-C-methylcarbonimidoyl]-7-methyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?
The InChIKey is CMRKKWAPCNAQLJ-UVHMKAGCSA-N. The full InChI is InChI=1S/C24H27ClN6O5/c1-7-29-20-18(28(6)19(26-20)13(2)27-35)21(32)30(22(29)33)12-14-11-15-16(25)9-8-10-17(15)31(14)23(34)36-24(3,4)5/h8-11,35H,7,12H2,1-6H3/b27-13+.
What are the key properties of tert-butyl 4-chloro-2-[[3-ethyl-8-[(E)-N-hydroxy-C-methylcarbonimidoyl]-7-methyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?
tert-butyl 4-chloro-2-[[3-ethyl-8-[(E)-N-hydroxy-C-methylcarbonimidoyl]-7-methyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate has a molecular weight of 514.97 g/mol, XLogP of 3.55, 4 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-[[3-ethyl-8-[(E)-N-hydroxy-C-methylcarbonimidoyl]-7-methyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 137223250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).