tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-(7-methyl-1H-indol-5-yl)amino]acetate

C21H22Cl2N2O2S — CID 89080219

IUPACtert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-(7-methyl-1H-indol-5-yl)amino]acetate
SMILESCc1cc(N(CC(=O)OC(C)(C)C)Sc2cc(Cl)cc(Cl)c2)cc2cc[nH]c12
InChIInChI=1S/C21H22Cl2N2O2S/c1-13-7-17(8-14-5-6-24-20(13)14)25(12-19(26)27-21(2,3)4)28-18-10-15(22)9-16(23)11-18/h5-11,24H,12H2,1-4H3
InChIKeyLZGCFPPBPGRKTC-UHFFFAOYSA-N
MW437.39 g/mol
LogP6.64
Rot. Bonds5

About tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-(7-methyl-1H-indol-5-yl)amino]acetate

tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-(7-methyl-1H-indol-5-yl)amino]acetate (PubChem CID 89080219) has the molecular formula C21H22Cl2N2O2S and a molecular weight of 437.39 g/mol. Its IUPAC name is tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-(7-methyl-1H-indol-5-yl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-(7-methyl-1H-indol-5-yl)amino]acetate
PubChem CID89080219
Molecular FormulaC21H22Cl2N2O2S
Molecular Weight437.39 g/mol
Exact Mass436.08
IUPAC Nametert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-(7-methyl-1H-indol-5-yl)amino]acetate
SMILESCc1cc(N(CC(=O)OC(C)(C)C)Sc2cc(Cl)cc(Cl)c2)cc2cc[nH]c12
InChIInChI=1S/C21H22Cl2N2O2S/c1-13-7-17(8-14-5-6-24-20(13)14)25(12-19(26)27-21(2,3)4)28-18-10-15(22)9-16(23)11-18/h5-11,24H,12H2,1-4H3
InChIKeyLZGCFPPBPGRKTC-UHFFFAOYSA-N
XLogP6.64
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.39
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3,5-dichlorophenyl)sulfanyl-(7-methyl-1H-indol-5-yl)amino]acetate?
The IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-(7-methyl-1H-indol-5-yl)amino]acetate (CID 89080219) is tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-(7-methyl-1H-indol-5-yl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-(7-methyl-1H-indol-5-yl)amino]acetate?
The canonical SMILES for tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-(7-methyl-1H-indol-5-yl)amino]acetate is Cc1cc(N(CC(=O)OC(C)(C)C)Sc2cc(Cl)cc(Cl)c2)cc2cc[nH]c12.
What is the InChIKey of tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-(7-methyl-1H-indol-5-yl)amino]acetate?
The InChIKey is LZGCFPPBPGRKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O2S/c1-13-7-17(8-14-5-6-24-20(13)14)25(12-19(26)27-21(2,3)4)28-18-10-15(22)9-16(23)11-18/h5-11,24H,12H2,1-4H3.
What are the key properties of tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-(7-methyl-1H-indol-5-yl)amino]acetate?
tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-(7-methyl-1H-indol-5-yl)amino]acetate has a molecular weight of 437.39 g/mol, XLogP of 6.64, 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)sulfanyl-(7-methyl-1H-indol-5-yl)amino]acetate is sourced from PubChem (CID 89080219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).