tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(dimethylamino)pyridazin-3-yl]indol-5-yl]amino]acetate

C26H27Cl2N5O4S — CID 59276932

IUPACtert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(dimethylamino)pyridazin-3-yl]indol-5-yl]amino]acetate
SMILESCN(C)c1ccc(-n2ccc3cc(N(CC(=O)OC(C)(C)C)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)nn1
InChIInChI=1S/C26H27Cl2N5O4S/c1-26(2,3)37-25(34)16-33(38(35,36)21-14-18(27)13-19(28)15-21)20-6-7-22-17(12-20)10-11-32(22)24-9-8-23(29-30-24)31(4)5/h6-15H,16H2,1-5H3
InChIKeyZYMMZJHZQGTJAR-UHFFFAOYSA-N
MW576.51 g/mol
LogP5.33
Rot. Bonds7

About tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(dimethylamino)pyridazin-3-yl]indol-5-yl]amino]acetate

tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(dimethylamino)pyridazin-3-yl]indol-5-yl]amino]acetate (PubChem CID 59276932) has the molecular formula C26H27Cl2N5O4S and a molecular weight of 576.51 g/mol. Its IUPAC name is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(dimethylamino)pyridazin-3-yl]indol-5-yl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(dimethylamino)pyridazin-3-yl]indol-5-yl]amino]acetate
PubChem CID59276932
Molecular FormulaC26H27Cl2N5O4S
Molecular Weight576.51 g/mol
Exact Mass575.12
IUPAC Nametert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(dimethylamino)pyridazin-3-yl]indol-5-yl]amino]acetate
SMILESCN(C)c1ccc(-n2ccc3cc(N(CC(=O)OC(C)(C)C)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)nn1
InChIInChI=1S/C26H27Cl2N5O4S/c1-26(2,3)37-25(34)16-33(38(35,36)21-14-18(27)13-19(28)15-21)20-6-7-22-17(12-20)10-11-32(22)24-9-8-23(29-30-24)31(4)5/h6-15H,16H2,1-5H3
InChIKeyZYMMZJHZQGTJAR-UHFFFAOYSA-N
XLogP5.33
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.51
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(dimethylamino)pyridazin-3-yl]indol-5-yl]amino]acetate?
The IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(dimethylamino)pyridazin-3-yl]indol-5-yl]amino]acetate (CID 59276932) is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(dimethylamino)pyridazin-3-yl]indol-5-yl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(dimethylamino)pyridazin-3-yl]indol-5-yl]amino]acetate?
The canonical SMILES for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(dimethylamino)pyridazin-3-yl]indol-5-yl]amino]acetate is CN(C)c1ccc(-n2ccc3cc(N(CC(=O)OC(C)(C)C)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)nn1.
What is the InChIKey of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(dimethylamino)pyridazin-3-yl]indol-5-yl]amino]acetate?
The InChIKey is ZYMMZJHZQGTJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N5O4S/c1-26(2,3)37-25(34)16-33(38(35,36)21-14-18(27)13-19(28)15-21)20-6-7-22-17(12-20)10-11-32(22)24-9-8-23(29-30-24)31(4)5/h6-15H,16H2,1-5H3.
What are the key properties of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(dimethylamino)pyridazin-3-yl]indol-5-yl]amino]acetate?
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(dimethylamino)pyridazin-3-yl]indol-5-yl]amino]acetate has a molecular weight of 576.51 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(dimethylamino)pyridazin-3-yl]indol-5-yl]amino]acetate is sourced from PubChem (CID 59276932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).