1-[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]ethanone

C16H13ClN6O — CID 129244342

IUPAC1-[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]ethanone
SMILESCC(=O)c1cc2cc(Cl)cc(Cn3cnc4c(N)ncnc43)c2[nH]1
InChIInChI=1S/C16H13ClN6O/c1-8(24)12-4-9-2-11(17)3-10(13(9)22-12)5-23-7-21-14-15(18)19-6-20-16(14)23/h2-4,6-7,22H,5H2,1H3,(H2,18,19,20)
InChIKeyDBWSVESDWIQOTM-UHFFFAOYSA-N
MW340.77 g/mol
LogP2.79
Rot. Bonds3

About 1-[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]ethanone

1-[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]ethanone (PubChem CID 129244342) has the molecular formula C16H13ClN6O and a molecular weight of 340.77 g/mol. Its IUPAC name is 1-[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]ethanone.

Molecular Properties

Compound Name1-[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]ethanone
PubChem CID129244342
Molecular FormulaC16H13ClN6O
Molecular Weight340.77 g/mol
Exact Mass340.08
IUPAC Name1-[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]ethanone
SMILESCC(=O)c1cc2cc(Cl)cc(Cn3cnc4c(N)ncnc43)c2[nH]1
InChIInChI=1S/C16H13ClN6O/c1-8(24)12-4-9-2-11(17)3-10(13(9)22-12)5-23-7-21-14-15(18)19-6-20-16(14)23/h2-4,6-7,22H,5H2,1H3,(H2,18,19,20)
InChIKeyDBWSVESDWIQOTM-UHFFFAOYSA-N
XLogP2.79
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]ethanone with MolForge

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Related Compounds

N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]butanamide
CID 129244077
N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-methylbenzamide
CID 129244563
tert-butyl 2-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methylamino]acetate
CID 140791648
N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-fluorobenzamide
CID 129243958
N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-cyanobenzamide
CID 129244569
N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-5-cyclopropyl-3-methyl-1,2-oxazole-4-carboxamide
CID 129244270
N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-1H-indazole-5-carboxamide
CID 129244743
(2R)-2-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 129244508
N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-1H-indazole-6-carboxamide
CID 129244550
N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-1,2,3-trimethylindole-5-carboxamide
CID 129244036
9-[[5-chloro-2-[[(2-chloro-5-fluorophenyl)methylamino]methyl]-1H-indol-7-yl]methyl]purin-6-amine
CID 129244367
9-[[2-(aminomethyl)-5-ethenyl-1H-indol-7-yl]methyl]purin-6-amine
CID 129244314

Frequently Asked Questions

What is the IUPAC name of 1-[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]ethanone?
The IUPAC name of 1-[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]ethanone (CID 129244342) is 1-[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]ethanone.
What is the SMILES notation for 1-[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]ethanone?
The canonical SMILES for 1-[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]ethanone is CC(=O)c1cc2cc(Cl)cc(Cn3cnc4c(N)ncnc43)c2[nH]1.
What is the InChIKey of 1-[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]ethanone?
The InChIKey is DBWSVESDWIQOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN6O/c1-8(24)12-4-9-2-11(17)3-10(13(9)22-12)5-23-7-21-14-15(18)19-6-20-16(14)23/h2-4,6-7,22H,5H2,1H3,(H2,18,19,20).
What are the key properties of 1-[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]ethanone?
1-[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]ethanone has a molecular weight of 340.77 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]ethanone is sourced from PubChem (CID 129244342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).