tert-butyl 3-[3-(5-chloro-1-methylindol-2-yl)thiophen-2-yl]propanoate

C20H22ClNO2S — CID 91011145

IUPACtert-butyl 3-[3-(5-chloro-1-methylindol-2-yl)thiophen-2-yl]propanoate
SMILESCn1c(-c2ccsc2CCC(=O)OC(C)(C)C)cc2cc(Cl)ccc21
InChIInChI=1S/C20H22ClNO2S/c1-20(2,3)24-19(23)8-7-18-15(9-10-25-18)17-12-13-11-14(21)5-6-16(13)22(17)4/h5-6,9-12H,7-8H2,1-4H3
InChIKeyCXUODLDCTQJVJA-UHFFFAOYSA-N
MW375.92 g/mol
LogP5.83
Rot. Bonds4

About tert-butyl 3-[3-(5-chloro-1-methylindol-2-yl)thiophen-2-yl]propanoate

tert-butyl 3-[3-(5-chloro-1-methylindol-2-yl)thiophen-2-yl]propanoate (PubChem CID 91011145) has the molecular formula C20H22ClNO2S and a molecular weight of 375.92 g/mol. Its IUPAC name is tert-butyl 3-[3-(5-chloro-1-methylindol-2-yl)thiophen-2-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-(5-chloro-1-methylindol-2-yl)thiophen-2-yl]propanoate
PubChem CID91011145
Molecular FormulaC20H22ClNO2S
Molecular Weight375.92 g/mol
Exact Mass375.11
IUPAC Nametert-butyl 3-[3-(5-chloro-1-methylindol-2-yl)thiophen-2-yl]propanoate
SMILESCn1c(-c2ccsc2CCC(=O)OC(C)(C)C)cc2cc(Cl)ccc21
InChIInChI=1S/C20H22ClNO2S/c1-20(2,3)24-19(23)8-7-18-15(9-10-25-18)17-12-13-11-14(21)5-6-16(13)22(17)4/h5-6,9-12H,7-8H2,1-4H3
InChIKeyCXUODLDCTQJVJA-UHFFFAOYSA-N
XLogP5.83
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.92
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(5-chloro-1-methylindol-2-yl)thiophen-2-yl]propanoate?
The IUPAC name of tert-butyl 3-[3-(5-chloro-1-methylindol-2-yl)thiophen-2-yl]propanoate (CID 91011145) is tert-butyl 3-[3-(5-chloro-1-methylindol-2-yl)thiophen-2-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[3-(5-chloro-1-methylindol-2-yl)thiophen-2-yl]propanoate?
The canonical SMILES for tert-butyl 3-[3-(5-chloro-1-methylindol-2-yl)thiophen-2-yl]propanoate is Cn1c(-c2ccsc2CCC(=O)OC(C)(C)C)cc2cc(Cl)ccc21.
What is the InChIKey of tert-butyl 3-[3-(5-chloro-1-methylindol-2-yl)thiophen-2-yl]propanoate?
The InChIKey is CXUODLDCTQJVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO2S/c1-20(2,3)24-19(23)8-7-18-15(9-10-25-18)17-12-13-11-14(21)5-6-16(13)22(17)4/h5-6,9-12H,7-8H2,1-4H3.
What are the key properties of tert-butyl 3-[3-(5-chloro-1-methylindol-2-yl)thiophen-2-yl]propanoate?
tert-butyl 3-[3-(5-chloro-1-methylindol-2-yl)thiophen-2-yl]propanoate has a molecular weight of 375.92 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(5-chloro-1-methylindol-2-yl)thiophen-2-yl]propanoate is sourced from PubChem (CID 91011145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).