8-bromo-1-[(5-chloro-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione

C17H15BrClN5O2 — CID 129250118

IUPAC8-bromo-1-[(5-chloro-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(Cn2c(=O)c3c(nc(Br)n3C)n(C)c2=O)cc2cc(Cl)ccc21
InChIInChI=1S/C17H15BrClN5O2/c1-21-11(7-9-6-10(19)4-5-12(9)21)8-24-15(25)13-14(23(3)17(24)26)20-16(18)22(13)2/h4-7H,8H2,1-3H3
InChIKeyVNRIVDVCFBLGED-UHFFFAOYSA-N
MW436.70 g/mol
LogP2.39
Rot. Bonds2

About 8-bromo-1-[(5-chloro-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione

8-bromo-1-[(5-chloro-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 129250118) has the molecular formula C17H15BrClN5O2 and a molecular weight of 436.70 g/mol. Its IUPAC name is 8-bromo-1-[(5-chloro-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-bromo-1-[(5-chloro-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
PubChem CID129250118
Molecular FormulaC17H15BrClN5O2
Molecular Weight436.70 g/mol
Exact Mass435.01
IUPAC Name8-bromo-1-[(5-chloro-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(Cn2c(=O)c3c(nc(Br)n3C)n(C)c2=O)cc2cc(Cl)ccc21
InChIInChI=1S/C17H15BrClN5O2/c1-21-11(7-9-6-10(19)4-5-12(9)21)8-24-15(25)13-14(23(3)17(24)26)20-16(18)22(13)2/h4-7H,8H2,1-3H3
InChIKeyVNRIVDVCFBLGED-UHFFFAOYSA-N
XLogP2.39
TPSA66.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.70
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-bromo-1-[(5-chloro-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(5-chloro-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129249720
8-bromo-3,7-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 129249276
8-bromo-1-[(3,4-dichlorophenyl)methyl]-3-methyl-7-propylpurine-2,6-dione
CID 129269146
1-[(7-chloro-1-methylindol-2-yl)methyl]-8-methoxy-3,7-dimethylpurine-2,6-dione
CID 129269775
8-[(4-chlorophenyl)methylamino]-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 3779306
8-[[(1S,3R)-3-hydroxycyclopentyl]amino]-1-[(5-methoxy-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129268842
8-(4-chlorophenyl)sulfanyl-1-[(2,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 3926441
1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-phenoxypurine-2,6-dione
CID 1302970
1-[(4-chloro-2-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 625547
1-[(2,4-dichlorophenyl)methyl]-8-(1-hydroxypropan-2-ylamino)-3,7-dimethylpurine-2,6-dione
CID 3424042
8-bromo-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(3-methylphenyl)methyl]purine-2,6-dione
CID 1415595
1-benzyl-8-bromo-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione
CID 132585713

Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-[(5-chloro-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-bromo-1-[(5-chloro-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione (CID 129250118) is 8-bromo-1-[(5-chloro-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-bromo-1-[(5-chloro-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-bromo-1-[(5-chloro-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione is Cn1c(Cn2c(=O)c3c(nc(Br)n3C)n(C)c2=O)cc2cc(Cl)ccc21.
What is the InChIKey of 8-bromo-1-[(5-chloro-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is VNRIVDVCFBLGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClN5O2/c1-21-11(7-9-6-10(19)4-5-12(9)21)8-24-15(25)13-14(23(3)17(24)26)20-16(18)22(13)2/h4-7H,8H2,1-3H3.
What are the key properties of 8-bromo-1-[(5-chloro-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
8-bromo-1-[(5-chloro-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 436.70 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-[(5-chloro-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 129250118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).