1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-piperidin-3-ylpurine-2,6-dione

C21H23ClN6O2 — CID 129249142

IUPAC1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-piperidin-3-ylpurine-2,6-dione
SMILESCn1c(C2CCCNC2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C21H23ClN6O2/c1-26-17-19(25-18(26)12-5-4-8-23-10-12)27(2)21(30)28(20(17)29)11-13-9-14-15(22)6-3-7-16(14)24-13/h3,6-7,9,12,23-24H,4-5,8,10-11H2,1-2H3
InChIKeyJZLIFWYOIFIHHG-UHFFFAOYSA-N
MW426.91 g/mol
LogP2.08
Rot. Bonds3

About 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-piperidin-3-ylpurine-2,6-dione

1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-piperidin-3-ylpurine-2,6-dione (PubChem CID 129249142) has the molecular formula C21H23ClN6O2 and a molecular weight of 426.91 g/mol. Its IUPAC name is 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-piperidin-3-ylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-piperidin-3-ylpurine-2,6-dione
PubChem CID129249142
Molecular FormulaC21H23ClN6O2
Molecular Weight426.91 g/mol
Exact Mass426.16
IUPAC Name1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-piperidin-3-ylpurine-2,6-dione
SMILESCn1c(C2CCCNC2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C21H23ClN6O2/c1-26-17-19(25-18(26)12-5-4-8-23-10-12)27(2)21(30)28(20(17)29)11-13-9-14-15(22)6-3-7-16(14)24-13/h3,6-7,9,12,23-24H,4-5,8,10-11H2,1-2H3
InChIKeyJZLIFWYOIFIHHG-UHFFFAOYSA-N
XLogP2.08
TPSA89.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.91
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-piperidin-3-ylpurine-2,6-dione?
The IUPAC name of 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-piperidin-3-ylpurine-2,6-dione (CID 129249142) is 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-piperidin-3-ylpurine-2,6-dione.
What is the SMILES notation for 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-piperidin-3-ylpurine-2,6-dione?
The canonical SMILES for 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-piperidin-3-ylpurine-2,6-dione is Cn1c(C2CCCNC2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.
What is the InChIKey of 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-piperidin-3-ylpurine-2,6-dione?
The InChIKey is JZLIFWYOIFIHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O2/c1-26-17-19(25-18(26)12-5-4-8-23-10-12)27(2)21(30)28(20(17)29)11-13-9-14-15(22)6-3-7-16(14)24-13/h3,6-7,9,12,23-24H,4-5,8,10-11H2,1-2H3.
What are the key properties of 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-piperidin-3-ylpurine-2,6-dione?
1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-piperidin-3-ylpurine-2,6-dione has a molecular weight of 426.91 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-piperidin-3-ylpurine-2,6-dione is sourced from PubChem (CID 129249142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).