tert-butyl 5-(3,6-dichloro-1H-indol-4-yl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate

C15H17Cl2N3O4S — CID 150935178

IUPACtert-butyl 5-(3,6-dichloro-1H-indol-4-yl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(Cl)cc3[nH]cc(Cl)c23)S1(=O)=O
InChIInChI=1S/C15H17Cl2N3O4S/c1-15(2,3)24-14(21)20-5-4-19(25(20,22)23)12-7-9(16)6-11-13(12)10(17)8-18-11/h6-8,18H,4-5H2,1-3H3
InChIKeyLGWILMPNFYKPFA-UHFFFAOYSA-N
MW406.29 g/mol
LogP3.78
Rot. Bonds1

About tert-butyl 5-(3,6-dichloro-1H-indol-4-yl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate

tert-butyl 5-(3,6-dichloro-1H-indol-4-yl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate (PubChem CID 150935178) has the molecular formula C15H17Cl2N3O4S and a molecular weight of 406.29 g/mol. Its IUPAC name is tert-butyl 5-(3,6-dichloro-1H-indol-4-yl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(3,6-dichloro-1H-indol-4-yl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate
PubChem CID150935178
Molecular FormulaC15H17Cl2N3O4S
Molecular Weight406.29 g/mol
Exact Mass405.03
IUPAC Nametert-butyl 5-(3,6-dichloro-1H-indol-4-yl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(Cl)cc3[nH]cc(Cl)c23)S1(=O)=O
InChIInChI=1S/C15H17Cl2N3O4S/c1-15(2,3)24-14(21)20-5-4-19(25(20,22)23)12-7-9(16)6-11-13(12)10(17)8-18-11/h6-8,18H,4-5H2,1-3H3
InChIKeyLGWILMPNFYKPFA-UHFFFAOYSA-N
XLogP3.78
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.29
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 5-(3,6-dichloro-1H-indol-4-yl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate with MolForge

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Related Compounds

tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(6-chloro-1H-indol-3-yl)ethyl]carbamate
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tert-butyl N-[2-(6-chloro-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate
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tert-butyl (S)-(1-(6-chloro-5-fluoro-1H-indol-3-yl)propan-2-yl)carbamate
CID 66965464
tert-butyl N-[(2S)-2-(6-chloro-5-fluoro-1H-indol-3-yl)propyl]carbamate
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tert-butyl N-[(2S)-1-(6-chloro-5-fluoro-1H-indol-3-yl)propan-2-yl]carbamate
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tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-fluoro-1H-indol-4-yl)carbamate
CID 123338668
tert-butyl N-(6-chloro-7-fluoro-1H-indol-4-yl)carbamate
CID 170426895
tert-butyl N-(6-chloro-7-fluoro-3-iodo-1H-indol-4-yl)carbamate
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t-butyl 6-chloro-3-(1,2-diaminoethyl)-1H-indole-1-carboxylate
CID 146019822
4-(6-Chloro-1H-indol-3-yl)-piperidine-1-carboxylic acid tert-butyl ester
CID 12072041
3-[1-(t-Butoxycarbonyl)-1,2,3,6-tetrahydro-4-pyridinyl]-6-chloroindole
CID 18407063
tert-butyl 3-[2-[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,3-dihydroindole-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(3,6-dichloro-1H-indol-4-yl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate?
The IUPAC name of tert-butyl 5-(3,6-dichloro-1H-indol-4-yl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate (CID 150935178) is tert-butyl 5-(3,6-dichloro-1H-indol-4-yl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(3,6-dichloro-1H-indol-4-yl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate?
The canonical SMILES for tert-butyl 5-(3,6-dichloro-1H-indol-4-yl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(Cl)cc3[nH]cc(Cl)c23)S1(=O)=O.
What is the InChIKey of tert-butyl 5-(3,6-dichloro-1H-indol-4-yl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate?
The InChIKey is LGWILMPNFYKPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2N3O4S/c1-15(2,3)24-14(21)20-5-4-19(25(20,22)23)12-7-9(16)6-11-13(12)10(17)8-18-11/h6-8,18H,4-5H2,1-3H3.
What are the key properties of tert-butyl 5-(3,6-dichloro-1H-indol-4-yl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate?
tert-butyl 5-(3,6-dichloro-1H-indol-4-yl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate has a molecular weight of 406.29 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(3,6-dichloro-1H-indol-4-yl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate is sourced from PubChem (CID 150935178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).