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

C21H21N3O3S — CID 10092095

IUPACmethyl 3-[3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indol-1-yl]propanoate
SMILESCOC(=O)CCn1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccccc21
InChIInChI=1S/C21H21N3O3S/c1-27-19(25)8-10-24-12-16(15-6-2-3-7-18(15)24)20(26)17-13-28-21(23-17)14-5-4-9-22-11-14/h2-7,9,11-12,17,21,23H,8,10,13H2,1H3/t17-,21?/m0/s1
InChIKeyOSAORANEDDGJPR-PBVYKCSPSA-N
MW395.48 g/mol
LogP3.19
Rot. Bonds6

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

methyl 3-[3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indol-1-yl]propanoate (PubChem CID 10092095) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is methyl 3-[3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indol-1-yl]propanoate
PubChem CID10092095
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Namemethyl 3-[3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indol-1-yl]propanoate
SMILESCOC(=O)CCn1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccccc21
InChIInChI=1S/C21H21N3O3S/c1-27-19(25)8-10-24-12-16(15-6-2-3-7-18(15)24)20(26)17-13-28-21(23-17)14-5-4-9-22-11-14/h2-7,9,11-12,17,21,23H,8,10,13H2,1H3/t17-,21?/m0/s1
InChIKeyOSAORANEDDGJPR-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 methyl 3-[3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indol-1-yl]propanoate?
The IUPAC name of methyl 3-[3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indol-1-yl]propanoate (CID 10092095) is methyl 3-[3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indol-1-yl]propanoate.
What is the SMILES notation for methyl 3-[3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indol-1-yl]propanoate?
The canonical SMILES for methyl 3-[3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indol-1-yl]propanoate is COC(=O)CCn1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccccc21.
What is the InChIKey of methyl 3-[3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indol-1-yl]propanoate?
The InChIKey is OSAORANEDDGJPR-PBVYKCSPSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-27-19(25)8-10-24-12-16(15-6-2-3-7-18(15)24)20(26)17-13-28-21(23-17)14-5-4-9-22-11-14/h2-7,9,11-12,17,21,23H,8,10,13H2,1H3/t17-,21?/m0/s1.
What are the key properties of methyl 3-[3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indol-1-yl]propanoate?
methyl 3-[3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indol-1-yl]propanoate 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 methyl 3-[3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indol-1-yl]propanoate is sourced from PubChem (CID 10092095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).