tert-butyl 2-[(8-bromo-2-hydroxy-3,7-dimethyl-6-oxo-2H-purin-1-yl)methyl]indole-1-carboxylate

C21H24BrN5O4 — CID 129268982

IUPACtert-butyl 2-[(8-bromo-2-hydroxy-3,7-dimethyl-6-oxo-2H-purin-1-yl)methyl]indole-1-carboxylate
SMILESCN1c2nc(Br)n(C)c2C(=O)N(Cc2cc3ccccc3n2C(=O)OC(C)(C)C)C1O
InChIInChI=1S/C21H24BrN5O4/c1-21(2,3)31-20(30)27-13(10-12-8-6-7-9-14(12)27)11-26-17(28)15-16(25(5)19(26)29)23-18(22)24(15)4/h6-10,19,29H,11H2,1-5H3
InChIKeyIMRCLKWEGWOWSI-UHFFFAOYSA-N
MW490.36 g/mol
LogP3.29
Rot. Bonds2

About tert-butyl 2-[(8-bromo-2-hydroxy-3,7-dimethyl-6-oxo-2H-purin-1-yl)methyl]indole-1-carboxylate

tert-butyl 2-[(8-bromo-2-hydroxy-3,7-dimethyl-6-oxo-2H-purin-1-yl)methyl]indole-1-carboxylate (PubChem CID 129268982) has the molecular formula C21H24BrN5O4 and a molecular weight of 490.36 g/mol. Its IUPAC name is tert-butyl 2-[(8-bromo-2-hydroxy-3,7-dimethyl-6-oxo-2H-purin-1-yl)methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(8-bromo-2-hydroxy-3,7-dimethyl-6-oxo-2H-purin-1-yl)methyl]indole-1-carboxylate
PubChem CID129268982
Molecular FormulaC21H24BrN5O4
Molecular Weight490.36 g/mol
Exact Mass489.10
IUPAC Nametert-butyl 2-[(8-bromo-2-hydroxy-3,7-dimethyl-6-oxo-2H-purin-1-yl)methyl]indole-1-carboxylate
SMILESCN1c2nc(Br)n(C)c2C(=O)N(Cc2cc3ccccc3n2C(=O)OC(C)(C)C)C1O
InChIInChI=1S/C21H24BrN5O4/c1-21(2,3)31-20(30)27-13(10-12-8-6-7-9-14(12)27)11-26-17(28)15-16(25(5)19(26)29)23-18(22)24(15)4/h6-10,19,29H,11H2,1-5H3
InChIKeyIMRCLKWEGWOWSI-UHFFFAOYSA-N
XLogP3.29
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.36
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[(8-bromo-2-hydroxy-3,7-dimethyl-6-oxo-2H-purin-1-yl)methyl]indole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-prop-2-enylindole-1-carboxylate
CID 71425523
tert-butyl 2-hydroxyindole-1-carboxylate
CID 59887114
tert-butyl 2-(furan-2-yl)indole-1-carboxylate
CID 71078189
tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzimidazole-1-carboxylate
CID 129269306
tert-butyl 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxyethyl]indole-1-carboxylate
CID 175046296
tert-butyl 2-propan-2-ylindole-1-carboxylate
CID 71120624
tert-butyl 2-carbamoylindole-1-carboxylate
CID 133057328
tert-butyl 3-methyl-2-oxobenzimidazole-1-carboxylate
CID 154029435
tert-butyl 2-(1-aminopropyl)indole-1-carboxylate
CID 102547967
tert-butyl 2-(3-fluorophenyl)indole-1-carboxylate
CID 154706702
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
tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]indole-1-carboxylate
CID 153402955

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(8-bromo-2-hydroxy-3,7-dimethyl-6-oxo-2H-purin-1-yl)methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[(8-bromo-2-hydroxy-3,7-dimethyl-6-oxo-2H-purin-1-yl)methyl]indole-1-carboxylate (CID 129268982) is tert-butyl 2-[(8-bromo-2-hydroxy-3,7-dimethyl-6-oxo-2H-purin-1-yl)methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(8-bromo-2-hydroxy-3,7-dimethyl-6-oxo-2H-purin-1-yl)methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(8-bromo-2-hydroxy-3,7-dimethyl-6-oxo-2H-purin-1-yl)methyl]indole-1-carboxylate is CN1c2nc(Br)n(C)c2C(=O)N(Cc2cc3ccccc3n2C(=O)OC(C)(C)C)C1O.
What is the InChIKey of tert-butyl 2-[(8-bromo-2-hydroxy-3,7-dimethyl-6-oxo-2H-purin-1-yl)methyl]indole-1-carboxylate?
The InChIKey is IMRCLKWEGWOWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN5O4/c1-21(2,3)31-20(30)27-13(10-12-8-6-7-9-14(12)27)11-26-17(28)15-16(25(5)19(26)29)23-18(22)24(15)4/h6-10,19,29H,11H2,1-5H3.
What are the key properties of tert-butyl 2-[(8-bromo-2-hydroxy-3,7-dimethyl-6-oxo-2H-purin-1-yl)methyl]indole-1-carboxylate?
tert-butyl 2-[(8-bromo-2-hydroxy-3,7-dimethyl-6-oxo-2H-purin-1-yl)methyl]indole-1-carboxylate has a molecular weight of 490.36 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(8-bromo-2-hydroxy-3,7-dimethyl-6-oxo-2H-purin-1-yl)methyl]indole-1-carboxylate is sourced from PubChem (CID 129268982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).