tert-butyl 3-(2-chlorothiophen-3-yl)indole-1-carboxylate

C17H16ClNO2S — CID 135380466

IUPACtert-butyl 3-(2-chlorothiophen-3-yl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2ccsc2Cl)c2ccccc21
InChIInChI=1S/C17H16ClNO2S/c1-17(2,3)21-16(20)19-10-13(12-8-9-22-15(12)18)11-6-4-5-7-14(11)19/h4-10H,1-3H3
InChIKeyPLUFNOBIJQXBPZ-UHFFFAOYSA-N
MW333.84 g/mol
LogP5.81
Rot. Bonds1

About tert-butyl 3-(2-chlorothiophen-3-yl)indole-1-carboxylate

tert-butyl 3-(2-chlorothiophen-3-yl)indole-1-carboxylate (PubChem CID 135380466) has the molecular formula C17H16ClNO2S and a molecular weight of 333.84 g/mol. Its IUPAC name is tert-butyl 3-(2-chlorothiophen-3-yl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-chlorothiophen-3-yl)indole-1-carboxylate
PubChem CID135380466
Molecular FormulaC17H16ClNO2S
Molecular Weight333.84 g/mol
Exact Mass333.06
IUPAC Nametert-butyl 3-(2-chlorothiophen-3-yl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2ccsc2Cl)c2ccccc21
InChIInChI=1S/C17H16ClNO2S/c1-17(2,3)21-16(20)19-10-13(12-8-9-22-15(12)18)11-6-4-5-7-14(11)19/h4-10H,1-3H3
InChIKeyPLUFNOBIJQXBPZ-UHFFFAOYSA-N
XLogP5.81
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.84
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(3,5-ditert-butylphenyl)indole-1-carboxylate
CID 175951991
tert-butyl 3-(2-chloropyrimidin-4-yl)indole-1-carboxylate
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tert-butyl 3-(3-phenylphenyl)indole-1-carboxylate
CID 150096513
CID 163971727
CID 163971727
tert-butyl 3-(2-methyl-1,3-oxazol-5-yl)indole-1-carboxylate
CID 10979418
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-acetylindole-1-carboxylate
CID 14593498
tert-butyl 3-[4-fluoro-5-(4-methoxy-4-oxobutyl)thiophen-3-yl]indole-1-carboxylate
CID 167337641
tert-butyl 3-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]indole-1-carboxylate
CID 142140134
tert-butyl 3-formylindole-1-carboxylate
CID 2764519
tert-butyl 4-oxoquinoline-1-carboxylate
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CID 10999341

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-chlorothiophen-3-yl)indole-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-chlorothiophen-3-yl)indole-1-carboxylate (CID 135380466) is tert-butyl 3-(2-chlorothiophen-3-yl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-chlorothiophen-3-yl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-chlorothiophen-3-yl)indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(-c2ccsc2Cl)c2ccccc21.
What is the InChIKey of tert-butyl 3-(2-chlorothiophen-3-yl)indole-1-carboxylate?
The InChIKey is PLUFNOBIJQXBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2S/c1-17(2,3)21-16(20)19-10-13(12-8-9-22-15(12)18)11-6-4-5-7-14(11)19/h4-10H,1-3H3.
What are the key properties of tert-butyl 3-(2-chlorothiophen-3-yl)indole-1-carboxylate?
tert-butyl 3-(2-chlorothiophen-3-yl)indole-1-carboxylate has a molecular weight of 333.84 g/mol, XLogP of 5.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-chlorothiophen-3-yl)indole-1-carboxylate is sourced from PubChem (CID 135380466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).