tert-butyl 3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxylate

C22H23N3O3S — CID 10476623

IUPACtert-butyl 3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccccc21
InChIInChI=1S/C22H23N3O3S/c1-22(2,3)28-21(27)25-12-16(15-8-4-5-9-18(15)25)19(26)17-13-29-20(24-17)14-7-6-10-23-11-14/h4-12,17,20,24H,13H2,1-3H3/t17-,20?/m0/s1
InChIKeyZYDYAOTXGMFSHO-DIMJTDRSSA-N
MW409.51 g/mol
LogP4.41
Rot. Bonds3

About tert-butyl 3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxylate

tert-butyl 3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxylate (PubChem CID 10476623) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is tert-butyl 3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxylate
PubChem CID10476623
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Nametert-butyl 3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccccc21
InChIInChI=1S/C22H23N3O3S/c1-22(2,3)28-21(27)25-12-16(15-8-4-5-9-18(15)25)19(26)17-13-29-20(24-17)14-7-6-10-23-11-14/h4-12,17,20,24H,13H2,1-3H3/t17-,20?/m0/s1
InChIKeyZYDYAOTXGMFSHO-DIMJTDRSSA-N
XLogP4.41
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxylate (CID 10476623) is tert-butyl 3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccccc21.
What is the InChIKey of tert-butyl 3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxylate?
The InChIKey is ZYDYAOTXGMFSHO-DIMJTDRSSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-22(2,3)28-21(27)25-12-16(15-8-4-5-9-18(15)25)19(26)17-13-29-20(24-17)14-7-6-10-23-11-14/h4-12,17,20,24H,13H2,1-3H3/t17-,20?/m0/s1.
What are the key properties of tert-butyl 3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxylate?
tert-butyl 3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxylate has a molecular weight of 409.51 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxylate is sourced from PubChem (CID 10476623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).