tert-butyl 2-[[1-(3-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate

C26H22Cl2N4O4S — CID 59277161

IUPACtert-butyl 2-[[1-(3-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
SMILESCC(C)(C)OC(=O)CN(c1ccc2c(ccn2-c2ncccc2C#N)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C26H22Cl2N4O4S/c1-26(2,3)36-24(33)16-32(37(34,35)22-13-19(27)12-20(28)14-22)21-6-7-23-17(11-21)8-10-31(23)25-18(15-29)5-4-9-30-25/h4-14H,16H2,1-3H3
InChIKeyYHMBORZYJQAFEH-UHFFFAOYSA-N
MW557.46 g/mol
LogP5.74
Rot. Bonds6

About tert-butyl 2-[[1-(3-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate

tert-butyl 2-[[1-(3-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate (PubChem CID 59277161) has the molecular formula C26H22Cl2N4O4S and a molecular weight of 557.46 g/mol. Its IUPAC name is tert-butyl 2-[[1-(3-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[1-(3-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
PubChem CID59277161
Molecular FormulaC26H22Cl2N4O4S
Molecular Weight557.46 g/mol
Exact Mass556.07
IUPAC Nametert-butyl 2-[[1-(3-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
SMILESCC(C)(C)OC(=O)CN(c1ccc2c(ccn2-c2ncccc2C#N)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C26H22Cl2N4O4S/c1-26(2,3)36-24(33)16-32(37(34,35)22-13-19(27)12-20(28)14-22)21-6-7-23-17(11-21)8-10-31(23)25-18(15-29)5-4-9-30-25/h4-14H,16H2,1-3H3
InChIKeyYHMBORZYJQAFEH-UHFFFAOYSA-N
XLogP5.74
TPSA105.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.46
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-(3-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate?
The IUPAC name of tert-butyl 2-[[1-(3-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate (CID 59277161) is tert-butyl 2-[[1-(3-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[1-(3-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate?
The canonical SMILES for tert-butyl 2-[[1-(3-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate is CC(C)(C)OC(=O)CN(c1ccc2c(ccn2-c2ncccc2C#N)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of tert-butyl 2-[[1-(3-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate?
The InChIKey is YHMBORZYJQAFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N4O4S/c1-26(2,3)36-24(33)16-32(37(34,35)22-13-19(27)12-20(28)14-22)21-6-7-23-17(11-21)8-10-31(23)25-18(15-29)5-4-9-30-25/h4-14H,16H2,1-3H3.
What are the key properties of tert-butyl 2-[[1-(3-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate?
tert-butyl 2-[[1-(3-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate has a molecular weight of 557.46 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-(3-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate is sourced from PubChem (CID 59277161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).