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

C21H22Cl2N2O4S — CID 59276878

IUPACtert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-methyl-1H-indol-5-yl)amino]acetate
SMILESCc1cc2[nH]ccc2cc1N(CC(=O)OC(C)(C)C)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H22Cl2N2O4S/c1-13-7-18-14(5-6-24-18)8-19(13)25(12-20(26)29-21(2,3)4)30(27,28)17-10-15(22)9-16(23)11-17/h5-11,24H,12H2,1-4H3
InChIKeyDVNSNTXSVWBBEW-UHFFFAOYSA-N
MW469.39 g/mol
LogP5.32
Rot. Bonds5

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

tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-methyl-1H-indol-5-yl)amino]acetate (PubChem CID 59276878) has the molecular formula C21H22Cl2N2O4S and a molecular weight of 469.39 g/mol. Its IUPAC name is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-methyl-1H-indol-5-yl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-methyl-1H-indol-5-yl)amino]acetate
PubChem CID59276878
Molecular FormulaC21H22Cl2N2O4S
Molecular Weight469.39 g/mol
Exact Mass468.07
IUPAC Nametert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-methyl-1H-indol-5-yl)amino]acetate
SMILESCc1cc2[nH]ccc2cc1N(CC(=O)OC(C)(C)C)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H22Cl2N2O4S/c1-13-7-18-14(5-6-24-18)8-19(13)25(12-20(26)29-21(2,3)4)30(27,28)17-10-15(22)9-16(23)11-17/h5-11,24H,12H2,1-4H3
InChIKeyDVNSNTXSVWBBEW-UHFFFAOYSA-N
XLogP5.32
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.39
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-methyl-1H-indol-5-yl)amino]acetate?
The IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-methyl-1H-indol-5-yl)amino]acetate (CID 59276878) is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-methyl-1H-indol-5-yl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-methyl-1H-indol-5-yl)amino]acetate?
The canonical SMILES for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-methyl-1H-indol-5-yl)amino]acetate is Cc1cc2[nH]ccc2cc1N(CC(=O)OC(C)(C)C)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-methyl-1H-indol-5-yl)amino]acetate?
The InChIKey is DVNSNTXSVWBBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O4S/c1-13-7-18-14(5-6-24-18)8-19(13)25(12-20(26)29-21(2,3)4)30(27,28)17-10-15(22)9-16(23)11-17/h5-11,24H,12H2,1-4H3.
What are the key properties of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-methyl-1H-indol-5-yl)amino]acetate?
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-methyl-1H-indol-5-yl)amino]acetate has a molecular weight of 469.39 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-methyl-1H-indol-5-yl)amino]acetate is sourced from PubChem (CID 59276878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).