8-(2-aminobenzimidazol-1-yl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione

C23H19ClN8O2 — CID 129249327

IUPAC8-(2-aminobenzimidazol-1-yl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(-n2c(N)nc3ccccc32)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C23H19ClN8O2/c1-29-18-19(28-22(29)32-17-9-4-3-7-16(17)27-21(32)25)30(2)23(34)31(20(18)33)11-12-10-13-14(24)6-5-8-15(13)26-12/h3-10,26H,11H2,1-2H3,(H2,25,27)
InChIKeyGDYXDGRNTRAGMI-UHFFFAOYSA-N
MW474.91 g/mol
LogP2.54
Rot. Bonds3

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

8-(2-aminobenzimidazol-1-yl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 129249327) has the molecular formula C23H19ClN8O2 and a molecular weight of 474.91 g/mol. Its IUPAC name is 8-(2-aminobenzimidazol-1-yl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(2-aminobenzimidazol-1-yl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
PubChem CID129249327
Molecular FormulaC23H19ClN8O2
Molecular Weight474.91 g/mol
Exact Mass474.13
IUPAC Name8-(2-aminobenzimidazol-1-yl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(-n2c(N)nc3ccccc32)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C23H19ClN8O2/c1-29-18-19(28-22(29)32-17-9-4-3-7-16(17)27-21(32)25)30(2)23(34)31(20(18)33)11-12-10-13-14(24)6-5-8-15(13)26-12/h3-10,26H,11H2,1-2H3,(H2,25,27)
InChIKeyGDYXDGRNTRAGMI-UHFFFAOYSA-N
XLogP2.54
TPSA121.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.91
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-(2-aminobenzimidazol-1-yl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-(2-aminobenzimidazol-1-yl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione (CID 129249327) is 8-(2-aminobenzimidazol-1-yl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(2-aminobenzimidazol-1-yl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(2-aminobenzimidazol-1-yl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione is Cn1c(-n2c(N)nc3ccccc32)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.
What is the InChIKey of 8-(2-aminobenzimidazol-1-yl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is GDYXDGRNTRAGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN8O2/c1-29-18-19(28-22(29)32-17-9-4-3-7-16(17)27-21(32)25)30(2)23(34)31(20(18)33)11-12-10-13-14(24)6-5-8-15(13)26-12/h3-10,26H,11H2,1-2H3,(H2,25,27).
What are the key properties of 8-(2-aminobenzimidazol-1-yl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
8-(2-aminobenzimidazol-1-yl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 474.91 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-aminobenzimidazol-1-yl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 129249327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).