1-[(5-chloro-1H-indol-2-yl)methyl]-8-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione

C18H18ClN5O3 — CID 129249304

IUPAC1-[(5-chloro-1H-indol-2-yl)methyl]-8-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione
SMILESCn1c(CCO)nc2c1c(=O)n(Cc1cc3cc(Cl)ccc3[nH]1)c(=O)n2C
InChIInChI=1S/C18H18ClN5O3/c1-22-14(5-6-25)21-16-15(22)17(26)24(18(27)23(16)2)9-12-8-10-7-11(19)3-4-13(10)20-12/h3-4,7-8,20,25H,5-6,9H2,1-2H3
InChIKeyADXOMLSCIUDRHX-UHFFFAOYSA-N
MW387.83 g/mol
LogP1.15
Rot. Bonds4

About 1-[(5-chloro-1H-indol-2-yl)methyl]-8-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione

1-[(5-chloro-1H-indol-2-yl)methyl]-8-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione (PubChem CID 129249304) has the molecular formula C18H18ClN5O3 and a molecular weight of 387.83 g/mol. Its IUPAC name is 1-[(5-chloro-1H-indol-2-yl)methyl]-8-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(5-chloro-1H-indol-2-yl)methyl]-8-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione
PubChem CID129249304
Molecular FormulaC18H18ClN5O3
Molecular Weight387.83 g/mol
Exact Mass387.11
IUPAC Name1-[(5-chloro-1H-indol-2-yl)methyl]-8-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione
SMILESCn1c(CCO)nc2c1c(=O)n(Cc1cc3cc(Cl)ccc3[nH]1)c(=O)n2C
InChIInChI=1S/C18H18ClN5O3/c1-22-14(5-6-25)21-16-15(22)17(26)24(18(27)23(16)2)9-12-8-10-7-11(19)3-4-13(10)20-12/h3-4,7-8,20,25H,5-6,9H2,1-2H3
InChIKeyADXOMLSCIUDRHX-UHFFFAOYSA-N
XLogP1.15
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.83
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-1H-indol-2-yl)methyl]-8-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[(5-chloro-1H-indol-2-yl)methyl]-8-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione (CID 129249304) is 1-[(5-chloro-1H-indol-2-yl)methyl]-8-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[(5-chloro-1H-indol-2-yl)methyl]-8-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[(5-chloro-1H-indol-2-yl)methyl]-8-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione is Cn1c(CCO)nc2c1c(=O)n(Cc1cc3cc(Cl)ccc3[nH]1)c(=O)n2C.
What is the InChIKey of 1-[(5-chloro-1H-indol-2-yl)methyl]-8-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione?
The InChIKey is ADXOMLSCIUDRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O3/c1-22-14(5-6-25)21-16-15(22)17(26)24(18(27)23(16)2)9-12-8-10-7-11(19)3-4-13(10)20-12/h3-4,7-8,20,25H,5-6,9H2,1-2H3.
What are the key properties of 1-[(5-chloro-1H-indol-2-yl)methyl]-8-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione?
1-[(5-chloro-1H-indol-2-yl)methyl]-8-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione has a molecular weight of 387.83 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-1H-indol-2-yl)methyl]-8-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 129249304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).