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

C17H16ClN5O2 — CID 129249720

IUPAC1-[(5-chloro-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(Cc1cc3cc(Cl)ccc3n1C)c(=O)n2C
InChIInChI=1S/C17H16ClN5O2/c1-20-9-19-15-14(20)16(24)23(17(25)22(15)3)8-12-7-10-6-11(18)4-5-13(10)21(12)2/h4-7,9H,8H2,1-3H3
InChIKeyZBCLUZFNXXZIKO-UHFFFAOYSA-N
MW357.80 g/mol
LogP1.63
Rot. Bonds2

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

1-[(5-chloro-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 129249720) has the molecular formula C17H16ClN5O2 and a molecular weight of 357.80 g/mol. Its IUPAC name is 1-[(5-chloro-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(5-chloro-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
PubChem CID129249720
Molecular FormulaC17H16ClN5O2
Molecular Weight357.80 g/mol
Exact Mass357.10
IUPAC Name1-[(5-chloro-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(Cc1cc3cc(Cl)ccc3n1C)c(=O)n2C
InChIInChI=1S/C17H16ClN5O2/c1-20-9-19-15-14(20)16(24)23(17(25)22(15)3)8-12-7-10-6-11(18)4-5-13(10)21(12)2/h4-7,9H,8H2,1-3H3
InChIKeyZBCLUZFNXXZIKO-UHFFFAOYSA-N
XLogP1.63
TPSA66.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

8-bromo-1-[(5-chloro-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129250118
1-[(4-chloro-2-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 625547
methyl 2-chloro-5-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzoate
CID 129249436
1-benzyl-3,7-dimethylpurine-2,6-dione;chloro hypochlorite;selane
CID 174537042
3,7-dimethyl-1-(2H-tetrazol-5-ylmethyl)purine-2,6-dione
CID 51058619
1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione
CID 141171430
1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604420
1-[3-[3-(2-aminoethyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604418
N-[2-(4-chlorophenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 27646584
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 47096637
1,3,7-trimethylpurine-2,6-dione
CID 131953138
1-[(3-tert-butyl-1,2-oxazol-5-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 145301412

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[(5-chloro-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione (CID 129249720) is 1-[(5-chloro-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[(5-chloro-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[(5-chloro-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione is Cn1cnc2c1c(=O)n(Cc1cc3cc(Cl)ccc3n1C)c(=O)n2C.
What is the InChIKey of 1-[(5-chloro-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is ZBCLUZFNXXZIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O2/c1-20-9-19-15-14(20)16(24)23(17(25)22(15)3)8-12-7-10-6-11(18)4-5-13(10)21(12)2/h4-7,9H,8H2,1-3H3.
What are the key properties of 1-[(5-chloro-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
1-[(5-chloro-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 357.80 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 129249720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).