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

C18H18ClN5O3 — CID 129269775

IUPAC1-[(7-chloro-1-methylindol-2-yl)methyl]-8-methoxy-3,7-dimethylpurine-2,6-dione
SMILESCOc1nc2c(c(=O)n(Cc3cc4cccc(Cl)c4n3C)c(=O)n2C)n1C
InChIInChI=1S/C18H18ClN5O3/c1-21-11(8-10-6-5-7-12(19)13(10)21)9-24-16(25)14-15(23(3)18(24)26)20-17(27-4)22(14)2/h5-8H,9H2,1-4H3
InChIKeyHGOVNPQVCDQUKZ-UHFFFAOYSA-N
MW387.83 g/mol
LogP1.64
Rot. Bonds3

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

1-[(7-chloro-1-methylindol-2-yl)methyl]-8-methoxy-3,7-dimethylpurine-2,6-dione (PubChem CID 129269775) has the molecular formula C18H18ClN5O3 and a molecular weight of 387.83 g/mol. Its IUPAC name is 1-[(7-chloro-1-methylindol-2-yl)methyl]-8-methoxy-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(7-chloro-1-methylindol-2-yl)methyl]-8-methoxy-3,7-dimethylpurine-2,6-dione
PubChem CID129269775
Molecular FormulaC18H18ClN5O3
Molecular Weight387.83 g/mol
Exact Mass387.11
IUPAC Name1-[(7-chloro-1-methylindol-2-yl)methyl]-8-methoxy-3,7-dimethylpurine-2,6-dione
SMILESCOc1nc2c(c(=O)n(Cc3cc4cccc(Cl)c4n3C)c(=O)n2C)n1C
InChIInChI=1S/C18H18ClN5O3/c1-21-11(8-10-6-5-7-12(19)13(10)21)9-24-16(25)14-15(23(3)18(24)26)20-17(27-4)22(14)2/h5-8H,9H2,1-4H3
InChIKeyHGOVNPQVCDQUKZ-UHFFFAOYSA-N
XLogP1.64
TPSA75.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.83
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

1-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione
CID 3902792
1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-phenoxypurine-2,6-dione
CID 1302970
1-benzyl-3,7-dimethyl-8-propan-2-yloxypurine-2,6-dione
CID 91901149
8-bromo-1-[(5-chloro-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129250118
1,7-bis[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-3-methylpurine-2,6-dione
CID 4538499
1-[(3-bromophenyl)methyl]-8-ethoxy-3,7-dimethylpurine-2,6-dione
CID 1107298
7-[(2-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 1271697
1-benzyl-8-(2-bromophenoxy)-3,7-dimethylpurine-2,6-dione
CID 2816244
7-[(2,6-dichlorophenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione
CID 3396011
1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(4-methylphenoxy)purine-2,6-dione
CID 3849985
1-[(5-chloro-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129249720
2-[(2-chlorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 4885644

Frequently Asked Questions

What is the IUPAC name of 1-[(7-chloro-1-methylindol-2-yl)methyl]-8-methoxy-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[(7-chloro-1-methylindol-2-yl)methyl]-8-methoxy-3,7-dimethylpurine-2,6-dione (CID 129269775) is 1-[(7-chloro-1-methylindol-2-yl)methyl]-8-methoxy-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[(7-chloro-1-methylindol-2-yl)methyl]-8-methoxy-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[(7-chloro-1-methylindol-2-yl)methyl]-8-methoxy-3,7-dimethylpurine-2,6-dione is COc1nc2c(c(=O)n(Cc3cc4cccc(Cl)c4n3C)c(=O)n2C)n1C.
What is the InChIKey of 1-[(7-chloro-1-methylindol-2-yl)methyl]-8-methoxy-3,7-dimethylpurine-2,6-dione?
The InChIKey is HGOVNPQVCDQUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O3/c1-21-11(8-10-6-5-7-12(19)13(10)21)9-24-16(25)14-15(23(3)18(24)26)20-17(27-4)22(14)2/h5-8H,9H2,1-4H3.
What are the key properties of 1-[(7-chloro-1-methylindol-2-yl)methyl]-8-methoxy-3,7-dimethylpurine-2,6-dione?
1-[(7-chloro-1-methylindol-2-yl)methyl]-8-methoxy-3,7-dimethylpurine-2,6-dione has a molecular weight of 387.83 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-chloro-1-methylindol-2-yl)methyl]-8-methoxy-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 129269775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).