ethyl 2-[3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indol-1-yl]acetate

C21H21N3O3S — CID 10092094

IUPACethyl 2-[3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccccc21
InChIInChI=1S/C21H21N3O3S/c1-2-27-19(25)12-24-11-16(15-7-3-4-8-18(15)24)20(26)17-13-28-21(23-17)14-6-5-9-22-10-14/h3-11,17,21,23H,2,12-13H2,1H3/t17-,21?/m0/s1
InChIKeyCGNSCCFDOWYWKT-PBVYKCSPSA-N
MW395.48 g/mol
LogP3.19
Rot. Bonds6

About ethyl 2-[3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indol-1-yl]acetate

ethyl 2-[3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indol-1-yl]acetate (PubChem CID 10092094) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is ethyl 2-[3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indol-1-yl]acetate
PubChem CID10092094
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Nameethyl 2-[3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccccc21
InChIInChI=1S/C21H21N3O3S/c1-2-27-19(25)12-24-11-16(15-7-3-4-8-18(15)24)20(26)17-13-28-21(23-17)14-6-5-9-22-10-14/h3-11,17,21,23H,2,12-13H2,1H3/t17-,21?/m0/s1
InChIKeyCGNSCCFDOWYWKT-PBVYKCSPSA-N
XLogP3.19
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indol-1-yl]acetate (CID 10092094) is ethyl 2-[3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indol-1-yl]acetate is CCOC(=O)Cn1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccccc21.
What is the InChIKey of ethyl 2-[3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indol-1-yl]acetate?
The InChIKey is CGNSCCFDOWYWKT-PBVYKCSPSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-2-27-19(25)12-24-11-16(15-7-3-4-8-18(15)24)20(26)17-13-28-21(23-17)14-6-5-9-22-10-14/h3-11,17,21,23H,2,12-13H2,1H3/t17-,21?/m0/s1.
What are the key properties of ethyl 2-[3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indol-1-yl]acetate?
ethyl 2-[3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indol-1-yl]acetate has a molecular weight of 395.48 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indol-1-yl]acetate is sourced from PubChem (CID 10092094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).