2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloro-7-fluoroindole-1-carboxylic acid

C17H12BrClFN5O4 — CID 129249300

IUPAC2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloro-7-fluoroindole-1-carboxylic acid
SMILESCn1c(Br)nc2c1c(=O)n(Cc1cc3c(Cl)ccc(F)c3n1C(=O)O)c(=O)n2C
InChIInChI=1S/C17H12BrClFN5O4/c1-22-12-13(21-15(22)18)23(2)16(27)24(14(12)26)6-7-5-8-9(19)3-4-10(20)11(8)25(7)17(28)29/h3-5H,6H2,1-2H3,(H,28,29)
InChIKeyHZFGYAGJUJDWCD-UHFFFAOYSA-N
MW484.67 g/mol
LogP2.52
Rot. Bonds2

About 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloro-7-fluoroindole-1-carboxylic acid

2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloro-7-fluoroindole-1-carboxylic acid (PubChem CID 129249300) has the molecular formula C17H12BrClFN5O4 and a molecular weight of 484.67 g/mol. Its IUPAC name is 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloro-7-fluoroindole-1-carboxylic acid.

Molecular Properties

Compound Name2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloro-7-fluoroindole-1-carboxylic acid
PubChem CID129249300
Molecular FormulaC17H12BrClFN5O4
Molecular Weight484.67 g/mol
Exact Mass482.97
IUPAC Name2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloro-7-fluoroindole-1-carboxylic acid
SMILESCn1c(Br)nc2c1c(=O)n(Cc1cc3c(Cl)ccc(F)c3n1C(=O)O)c(=O)n2C
InChIInChI=1S/C17H12BrClFN5O4/c1-22-12-13(21-15(22)18)23(2)16(27)24(14(12)26)6-7-5-8-9(19)3-4-10(20)11(8)25(7)17(28)29/h3-5H,6H2,1-2H3,(H,28,29)
InChIKeyHZFGYAGJUJDWCD-UHFFFAOYSA-N
XLogP2.52
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.67
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloro-7-fluoroindole-1-carboxylic acid?
The IUPAC name of 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloro-7-fluoroindole-1-carboxylic acid (CID 129249300) is 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloro-7-fluoroindole-1-carboxylic acid.
What is the SMILES notation for 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloro-7-fluoroindole-1-carboxylic acid?
The canonical SMILES for 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloro-7-fluoroindole-1-carboxylic acid is Cn1c(Br)nc2c1c(=O)n(Cc1cc3c(Cl)ccc(F)c3n1C(=O)O)c(=O)n2C.
What is the InChIKey of 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloro-7-fluoroindole-1-carboxylic acid?
The InChIKey is HZFGYAGJUJDWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClFN5O4/c1-22-12-13(21-15(22)18)23(2)16(27)24(14(12)26)6-7-5-8-9(19)3-4-10(20)11(8)25(7)17(28)29/h3-5H,6H2,1-2H3,(H,28,29).
What are the key properties of 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloro-7-fluoroindole-1-carboxylic acid?
2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloro-7-fluoroindole-1-carboxylic acid has a molecular weight of 484.67 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloro-7-fluoroindole-1-carboxylic acid is sourced from PubChem (CID 129249300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).