tert-butyl 2-(2,1,3-benzothiadiazol-4-yl)-3-ethylindole-1-carboxylate

C21H21N3O2S — CID 139203365

IUPACtert-butyl 2-(2,1,3-benzothiadiazol-4-yl)-3-ethylindole-1-carboxylate
SMILESCCc1c(-c2cccc3nsnc23)n(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C21H21N3O2S/c1-5-13-14-9-6-7-12-17(14)24(20(25)26-21(2,3)4)19(13)15-10-8-11-16-18(15)23-27-22-16/h6-12H,5H2,1-4H3
InChIKeyLHGYOVUYJWPPGA-UHFFFAOYSA-N
MW379.49 g/mol
LogP5.66
Rot. Bonds2

About tert-butyl 2-(2,1,3-benzothiadiazol-4-yl)-3-ethylindole-1-carboxylate

tert-butyl 2-(2,1,3-benzothiadiazol-4-yl)-3-ethylindole-1-carboxylate (PubChem CID 139203365) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is tert-butyl 2-(2,1,3-benzothiadiazol-4-yl)-3-ethylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2,1,3-benzothiadiazol-4-yl)-3-ethylindole-1-carboxylate
PubChem CID139203365
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Nametert-butyl 2-(2,1,3-benzothiadiazol-4-yl)-3-ethylindole-1-carboxylate
SMILESCCc1c(-c2cccc3nsnc23)n(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C21H21N3O2S/c1-5-13-14-9-6-7-12-17(14)24(20(25)26-21(2,3)4)19(13)15-10-8-11-16-18(15)23-27-22-16/h6-12H,5H2,1-4H3
InChIKeyLHGYOVUYJWPPGA-UHFFFAOYSA-N
XLogP5.66
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.49
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-O-tert-butyl 2-O-methyl 3-(hydroxymethyl)indole-1,2-dicarboxylate
CID 177415354
9-O-tert-butyl 4-O-methyl carbazole-4,9-dicarboxylate
CID 132516778
tert-butyl 1-methyl-3-oxo-1H-furo[3,4-b]indole-4-carboxylate
CID 102142991
tert-butyl 2,10,12-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-10-carboxylate
CID 122202526
tert-butyl 3-(2-methoxy-2-oxoethyl)-2-methylindole-1-carboxylate
CID 118368388
tert-butyl 4-[2-(2,1,3-benzothiadiazol-4-yloxy)acetyl]piperazine-1-carboxylate
CID 42571528
1-O-tert-butyl 2-O-ethyl 3-(2-ethoxy-2-oxoethyl)indole-1,2-dicarboxylate
CID 59409118
tert-butyl 3-(2-isocyanothiophen-3-yl)-2-(1,3-thiazol-5-yl)indole-1-carboxylate
CID 156685618
tert-butyl 2,3-dichloroindole-1-carboxylate
CID 122227437
tert-butyl pyrido[2,3-b]indole-9-carboxylate
CID 141177264
1-O-tert-butyl 2-O-ethyl 3-hydroxyindole-1,2-dicarboxylate
CID 133055982
tert-butyl 3-methyl-2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]ethenyl]indole-1-carboxylate
CID 162263594

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,1,3-benzothiadiazol-4-yl)-3-ethylindole-1-carboxylate?
The IUPAC name of tert-butyl 2-(2,1,3-benzothiadiazol-4-yl)-3-ethylindole-1-carboxylate (CID 139203365) is tert-butyl 2-(2,1,3-benzothiadiazol-4-yl)-3-ethylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2,1,3-benzothiadiazol-4-yl)-3-ethylindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2,1,3-benzothiadiazol-4-yl)-3-ethylindole-1-carboxylate is CCc1c(-c2cccc3nsnc23)n(C(=O)OC(C)(C)C)c2ccccc12.
What is the InChIKey of tert-butyl 2-(2,1,3-benzothiadiazol-4-yl)-3-ethylindole-1-carboxylate?
The InChIKey is LHGYOVUYJWPPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-5-13-14-9-6-7-12-17(14)24(20(25)26-21(2,3)4)19(13)15-10-8-11-16-18(15)23-27-22-16/h6-12H,5H2,1-4H3.
What are the key properties of tert-butyl 2-(2,1,3-benzothiadiazol-4-yl)-3-ethylindole-1-carboxylate?
tert-butyl 2-(2,1,3-benzothiadiazol-4-yl)-3-ethylindole-1-carboxylate has a molecular weight of 379.49 g/mol, XLogP of 5.66, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,1,3-benzothiadiazol-4-yl)-3-ethylindole-1-carboxylate is sourced from PubChem (CID 139203365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).