tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-fluoroindole-1-carboxylate

C21H21BrFN5O4 — CID 129249764

IUPACtert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-fluoroindole-1-carboxylate
SMILESCn1c(Br)nc2c1c(=O)n(Cc1cc3c(F)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C
InChIInChI=1S/C21H21BrFN5O4/c1-21(2,3)32-20(31)28-11(9-12-13(23)7-6-8-14(12)28)10-27-17(29)15-16(26(5)19(27)30)24-18(22)25(15)4/h6-9H,10H2,1-5H3
InChIKeyKZVWBCNIBIVQSD-UHFFFAOYSA-N
MW506.33 g/mol
LogP3.12
Rot. Bonds2

About tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-fluoroindole-1-carboxylate

tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-fluoroindole-1-carboxylate (PubChem CID 129249764) has the molecular formula C21H21BrFN5O4 and a molecular weight of 506.33 g/mol. Its IUPAC name is tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-fluoroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-fluoroindole-1-carboxylate
PubChem CID129249764
Molecular FormulaC21H21BrFN5O4
Molecular Weight506.33 g/mol
Exact Mass505.08
IUPAC Nametert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-fluoroindole-1-carboxylate
SMILESCn1c(Br)nc2c1c(=O)n(Cc1cc3c(F)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C
InChIInChI=1S/C21H21BrFN5O4/c1-21(2,3)32-20(31)28-11(9-12-13(23)7-6-8-14(12)28)10-27-17(29)15-16(26(5)19(27)30)24-18(22)25(15)4/h6-9H,10H2,1-5H3
InChIKeyKZVWBCNIBIVQSD-UHFFFAOYSA-N
XLogP3.12
TPSA93.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.33
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-fluoroindole-1-carboxylate?
The IUPAC name of tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-fluoroindole-1-carboxylate (CID 129249764) is tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-fluoroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-fluoroindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-fluoroindole-1-carboxylate is Cn1c(Br)nc2c1c(=O)n(Cc1cc3c(F)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C.
What is the InChIKey of tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-fluoroindole-1-carboxylate?
The InChIKey is KZVWBCNIBIVQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrFN5O4/c1-21(2,3)32-20(31)28-11(9-12-13(23)7-6-8-14(12)28)10-27-17(29)15-16(26(5)19(27)30)24-18(22)25(15)4/h6-9H,10H2,1-5H3.
What are the key properties of tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-fluoroindole-1-carboxylate?
tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-fluoroindole-1-carboxylate has a molecular weight of 506.33 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-fluoroindole-1-carboxylate is sourced from PubChem (CID 129249764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).