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

C28H28ClN5O5 — CID 129249176

IUPACtert-butyl 4-chloro-2-[[8-[hydroxy(phenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
SMILESCn1c(C(O)c2ccccc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C
InChIInChI=1S/C28H28ClN5O5/c1-28(2,3)39-27(38)34-17(14-18-19(29)12-9-13-20(18)34)15-33-25(36)21-23(32(5)26(33)37)30-24(31(21)4)22(35)16-10-7-6-8-11-16/h6-14,22,35H,15H2,1-5H3
InChIKeyRQZBTXUVHMWYJS-UHFFFAOYSA-N
MW550.02 g/mol
LogP3.95
Rot. Bonds4

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

tert-butyl 4-chloro-2-[[8-[hydroxy(phenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate (PubChem CID 129249176) has the molecular formula C28H28ClN5O5 and a molecular weight of 550.02 g/mol. Its IUPAC name is tert-butyl 4-chloro-2-[[8-[hydroxy(phenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-chloro-2-[[8-[hydroxy(phenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
PubChem CID129249176
Molecular FormulaC28H28ClN5O5
Molecular Weight550.02 g/mol
Exact Mass549.18
IUPAC Nametert-butyl 4-chloro-2-[[8-[hydroxy(phenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
SMILESCn1c(C(O)c2ccccc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C
InChIInChI=1S/C28H28ClN5O5/c1-28(2,3)39-27(38)34-17(14-18-19(29)12-9-13-20(18)34)15-33-25(36)21-23(32(5)26(33)37)30-24(31(21)4)22(35)16-10-7-6-8-11-16/h6-14,22,35H,15H2,1-5H3
InChIKeyRQZBTXUVHMWYJS-UHFFFAOYSA-N
XLogP3.95
TPSA113.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.02
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-chloro-2-[[8-[hydroxy(phenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-2-[[8-[hydroxy(phenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 4-chloro-2-[[8-[hydroxy(phenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate (CID 129249176) is tert-butyl 4-chloro-2-[[8-[hydroxy(phenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-chloro-2-[[8-[hydroxy(phenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 4-chloro-2-[[8-[hydroxy(phenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate is Cn1c(C(O)c2ccccc2)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-[hydroxy(phenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?
The InChIKey is RQZBTXUVHMWYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O5/c1-28(2,3)39-27(38)34-17(14-18-19(29)12-9-13-20(18)34)15-33-25(36)21-23(32(5)26(33)37)30-24(31(21)4)22(35)16-10-7-6-8-11-16/h6-14,22,35H,15H2,1-5H3.
What are the key properties of tert-butyl 4-chloro-2-[[8-[hydroxy(phenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?
tert-butyl 4-chloro-2-[[8-[hydroxy(phenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate has a molecular weight of 550.02 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloro-2-[[8-[hydroxy(phenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 129249176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).