tert-butyl 6-methoxy-3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxylate

C23H25N3O4S — CID 10478363

IUPACtert-butyl 6-methoxy-3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxylate
SMILESCOc1ccc2c(C(=O)[C@@H]3CSC(c4cccnc4)N3)cn(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C23H25N3O4S/c1-23(2,3)30-22(28)26-12-17(16-8-7-15(29-4)10-19(16)26)20(27)18-13-31-21(25-18)14-6-5-9-24-11-14/h5-12,18,21,25H,13H2,1-4H3/t18-,21?/m0/s1
InChIKeyMOKQUZDOINUGOC-YMXDCFFPSA-N
MW439.54 g/mol
LogP4.41
Rot. Bonds4

About tert-butyl 6-methoxy-3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxylate

tert-butyl 6-methoxy-3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxylate (PubChem CID 10478363) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is tert-butyl 6-methoxy-3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-methoxy-3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxylate
PubChem CID10478363
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Nametert-butyl 6-methoxy-3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxylate
SMILESCOc1ccc2c(C(=O)[C@@H]3CSC(c4cccnc4)N3)cn(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C23H25N3O4S/c1-23(2,3)30-22(28)26-12-17(16-8-7-15(29-4)10-19(16)26)20(27)18-13-31-21(25-18)14-6-5-9-24-11-14/h5-12,18,21,25H,13H2,1-4H3/t18-,21?/m0/s1
InChIKeyMOKQUZDOINUGOC-YMXDCFFPSA-N
XLogP4.41
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-methoxy-3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 6-methoxy-3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxylate (CID 10478363) is tert-butyl 6-methoxy-3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-methoxy-3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 6-methoxy-3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxylate is COc1ccc2c(C(=O)[C@@H]3CSC(c4cccnc4)N3)cn(C(=O)OC(C)(C)C)c2c1.
What is the InChIKey of tert-butyl 6-methoxy-3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxylate?
The InChIKey is MOKQUZDOINUGOC-YMXDCFFPSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-23(2,3)30-22(28)26-12-17(16-8-7-15(29-4)10-19(16)26)20(27)18-13-31-21(25-18)14-6-5-9-24-11-14/h5-12,18,21,25H,13H2,1-4H3/t18-,21?/m0/s1.
What are the key properties of tert-butyl 6-methoxy-3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxylate?
tert-butyl 6-methoxy-3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxylate has a molecular weight of 439.54 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-methoxy-3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxylate is sourced from PubChem (CID 10478363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).