ethyl 1-[2-chloro-9-(2-ethoxy-2-oxoethyl)purin-6-yl]indazole-3-carboxylate

C19H17ClN6O4 — CID 155102965

IUPACethyl 1-[2-chloro-9-(2-ethoxy-2-oxoethyl)purin-6-yl]indazole-3-carboxylate
SMILESCCOC(=O)Cn1cnc2c(-n3nc(C(=O)OCC)c4ccccc43)nc(Cl)nc21
InChIInChI=1S/C19H17ClN6O4/c1-3-29-13(27)9-25-10-21-15-16(25)22-19(20)23-17(15)26-12-8-6-5-7-11(12)14(24-26)18(28)30-4-2/h5-8,10H,3-4,9H2,1-2H3
InChIKeyLEMAVIIKCORKEL-UHFFFAOYSA-N
MW428.84 g/mol
LogP2.56
Rot. Bonds6

About ethyl 1-[2-chloro-9-(2-ethoxy-2-oxoethyl)purin-6-yl]indazole-3-carboxylate

ethyl 1-[2-chloro-9-(2-ethoxy-2-oxoethyl)purin-6-yl]indazole-3-carboxylate (PubChem CID 155102965) has the molecular formula C19H17ClN6O4 and a molecular weight of 428.84 g/mol. Its IUPAC name is ethyl 1-[2-chloro-9-(2-ethoxy-2-oxoethyl)purin-6-yl]indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-chloro-9-(2-ethoxy-2-oxoethyl)purin-6-yl]indazole-3-carboxylate
PubChem CID155102965
Molecular FormulaC19H17ClN6O4
Molecular Weight428.84 g/mol
Exact Mass428.10
IUPAC Nameethyl 1-[2-chloro-9-(2-ethoxy-2-oxoethyl)purin-6-yl]indazole-3-carboxylate
SMILESCCOC(=O)Cn1cnc2c(-n3nc(C(=O)OCC)c4ccccc43)nc(Cl)nc21
InChIInChI=1S/C19H17ClN6O4/c1-3-29-13(27)9-25-10-21-15-16(25)22-19(20)23-17(15)26-12-8-6-5-7-11(12)14(24-26)18(28)30-4-2/h5-8,10H,3-4,9H2,1-2H3
InChIKeyLEMAVIIKCORKEL-UHFFFAOYSA-N
XLogP2.56
TPSA114.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.84
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

ethyl 1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]purin-6-yl]indazole-3-carboxylate
CID 155102901
butyl 2-[2-chloro-6-[4-[(dimethylamino)methyl]indazol-1-yl]purin-9-yl]acetate
CID 155102882
ethyl 1-[2-chloro-9-(2-oxo-2-pyridin-2-ylethyl)purin-6-yl]pyrazole-3-carboxylate
CID 170724579
ethyl 2-[6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate
CID 164764055
ethyl 2-[2-[2-(4-hydroxyanilino)ethylamino]-6-(2-methylbenzimidazol-1-yl)purin-9-yl]acetate
CID 167063820
ethyl 7-(2,6-dichloropurin-9-yl)heptanoate
CID 118366979
ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid
CID 164981880
ethyl 2-[6-(6-chlorobenzotriazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate
CID 155103036
ethyl 2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetate
CID 86719804
ethyl 2-[2-chloro-6-(2-morpholin-4-ylethylamino)purin-9-yl]acetate;ethyl 2-(2,6-dichloropurin-9-yl)acetate;2-morpholin-4-ylethanamine
CID 157487175
ethyl 1,3-dichloroindole-2-carboxylate
CID 67415286
ethyl 2-(3-ethylindol-1-yl)acetate
CID 59177495

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-chloro-9-(2-ethoxy-2-oxoethyl)purin-6-yl]indazole-3-carboxylate?
The IUPAC name of ethyl 1-[2-chloro-9-(2-ethoxy-2-oxoethyl)purin-6-yl]indazole-3-carboxylate (CID 155102965) is ethyl 1-[2-chloro-9-(2-ethoxy-2-oxoethyl)purin-6-yl]indazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-chloro-9-(2-ethoxy-2-oxoethyl)purin-6-yl]indazole-3-carboxylate?
The canonical SMILES for ethyl 1-[2-chloro-9-(2-ethoxy-2-oxoethyl)purin-6-yl]indazole-3-carboxylate is CCOC(=O)Cn1cnc2c(-n3nc(C(=O)OCC)c4ccccc43)nc(Cl)nc21.
What is the InChIKey of ethyl 1-[2-chloro-9-(2-ethoxy-2-oxoethyl)purin-6-yl]indazole-3-carboxylate?
The InChIKey is LEMAVIIKCORKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O4/c1-3-29-13(27)9-25-10-21-15-16(25)22-19(20)23-17(15)26-12-8-6-5-7-11(12)14(24-26)18(28)30-4-2/h5-8,10H,3-4,9H2,1-2H3.
What are the key properties of ethyl 1-[2-chloro-9-(2-ethoxy-2-oxoethyl)purin-6-yl]indazole-3-carboxylate?
ethyl 1-[2-chloro-9-(2-ethoxy-2-oxoethyl)purin-6-yl]indazole-3-carboxylate has a molecular weight of 428.84 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-chloro-9-(2-ethoxy-2-oxoethyl)purin-6-yl]indazole-3-carboxylate is sourced from PubChem (CID 155102965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).