tert-butyl 2-[[1-(2-chloro-7H-purin-6-yl)indol-5-yl]-(3,5-dichlorophenyl)sulfanylamino]acetate

C25H21Cl3N6O2S — CID 89080220

IUPACtert-butyl 2-[[1-(2-chloro-7H-purin-6-yl)indol-5-yl]-(3,5-dichlorophenyl)sulfanylamino]acetate
SMILESCC(C)(C)OC(=O)CN(Sc1cc(Cl)cc(Cl)c1)c1ccc2c(ccn2-c2nc(Cl)nc3nc[nH]c23)c1
InChIInChI=1S/C25H21Cl3N6O2S/c1-25(2,3)36-20(35)12-34(37-18-10-15(26)9-16(27)11-18)17-4-5-19-14(8-17)6-7-33(19)23-21-22(30-13-29-21)31-24(28)32-23/h4-11,13H,12H2,1-3H3,(H,29,30,31,32)
InChIKeyCKEGZFIKLJIXST-UHFFFAOYSA-N
MW575.91 g/mol
LogP7.11
Rot. Bonds6

About tert-butyl 2-[[1-(2-chloro-7H-purin-6-yl)indol-5-yl]-(3,5-dichlorophenyl)sulfanylamino]acetate

tert-butyl 2-[[1-(2-chloro-7H-purin-6-yl)indol-5-yl]-(3,5-dichlorophenyl)sulfanylamino]acetate (PubChem CID 89080220) has the molecular formula C25H21Cl3N6O2S and a molecular weight of 575.91 g/mol. Its IUPAC name is tert-butyl 2-[[1-(2-chloro-7H-purin-6-yl)indol-5-yl]-(3,5-dichlorophenyl)sulfanylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[1-(2-chloro-7H-purin-6-yl)indol-5-yl]-(3,5-dichlorophenyl)sulfanylamino]acetate
PubChem CID89080220
Molecular FormulaC25H21Cl3N6O2S
Molecular Weight575.91 g/mol
Exact Mass574.05
IUPAC Nametert-butyl 2-[[1-(2-chloro-7H-purin-6-yl)indol-5-yl]-(3,5-dichlorophenyl)sulfanylamino]acetate
SMILESCC(C)(C)OC(=O)CN(Sc1cc(Cl)cc(Cl)c1)c1ccc2c(ccn2-c2nc(Cl)nc3nc[nH]c23)c1
InChIInChI=1S/C25H21Cl3N6O2S/c1-25(2,3)36-20(35)12-34(37-18-10-15(26)9-16(27)11-18)17-4-5-19-14(8-17)6-7-33(19)23-21-22(30-13-29-21)31-24(28)32-23/h4-11,13H,12H2,1-3H3,(H,29,30,31,32)
InChIKeyCKEGZFIKLJIXST-UHFFFAOYSA-N
XLogP7.11
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.91
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-(2-chloro-7H-purin-6-yl)indol-5-yl]-(3,5-dichlorophenyl)sulfanylamino]acetate?
The IUPAC name of tert-butyl 2-[[1-(2-chloro-7H-purin-6-yl)indol-5-yl]-(3,5-dichlorophenyl)sulfanylamino]acetate (CID 89080220) is tert-butyl 2-[[1-(2-chloro-7H-purin-6-yl)indol-5-yl]-(3,5-dichlorophenyl)sulfanylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[1-(2-chloro-7H-purin-6-yl)indol-5-yl]-(3,5-dichlorophenyl)sulfanylamino]acetate?
The canonical SMILES for tert-butyl 2-[[1-(2-chloro-7H-purin-6-yl)indol-5-yl]-(3,5-dichlorophenyl)sulfanylamino]acetate is CC(C)(C)OC(=O)CN(Sc1cc(Cl)cc(Cl)c1)c1ccc2c(ccn2-c2nc(Cl)nc3nc[nH]c23)c1.
What is the InChIKey of tert-butyl 2-[[1-(2-chloro-7H-purin-6-yl)indol-5-yl]-(3,5-dichlorophenyl)sulfanylamino]acetate?
The InChIKey is CKEGZFIKLJIXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl3N6O2S/c1-25(2,3)36-20(35)12-34(37-18-10-15(26)9-16(27)11-18)17-4-5-19-14(8-17)6-7-33(19)23-21-22(30-13-29-21)31-24(28)32-23/h4-11,13H,12H2,1-3H3,(H,29,30,31,32).
What are the key properties of tert-butyl 2-[[1-(2-chloro-7H-purin-6-yl)indol-5-yl]-(3,5-dichlorophenyl)sulfanylamino]acetate?
tert-butyl 2-[[1-(2-chloro-7H-purin-6-yl)indol-5-yl]-(3,5-dichlorophenyl)sulfanylamino]acetate has a molecular weight of 575.91 g/mol, XLogP of 7.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-(2-chloro-7H-purin-6-yl)indol-5-yl]-(3,5-dichlorophenyl)sulfanylamino]acetate is sourced from PubChem (CID 89080220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).