tert-butyl 3-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)indole-1-carboxylate

C25H23N3O3S — CID 15292704

IUPACtert-butyl 3-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C(=O)c2ccn3c2CSC3c2cccnc2)c2ccccc21
InChIInChI=1S/C25H23N3O3S/c1-25(2,3)31-24(30)28-14-19(17-8-4-5-9-20(17)28)22(29)18-10-12-27-21(18)15-32-23(27)16-7-6-11-26-13-16/h4-14,23H,15H2,1-3H3
InChIKeyQGSFFCHJZNUZRY-UHFFFAOYSA-N
MW445.54 g/mol
LogP5.65
Rot. Bonds3

About tert-butyl 3-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)indole-1-carboxylate

tert-butyl 3-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)indole-1-carboxylate (PubChem CID 15292704) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is tert-butyl 3-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)indole-1-carboxylate
PubChem CID15292704
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC Nametert-butyl 3-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C(=O)c2ccn3c2CSC3c2cccnc2)c2ccccc21
InChIInChI=1S/C25H23N3O3S/c1-25(2,3)31-24(30)28-14-19(17-8-4-5-9-20(17)28)22(29)18-10-12-27-21(18)15-32-23(27)16-7-6-11-26-13-16/h4-14,23H,15H2,1-3H3
InChIKeyQGSFFCHJZNUZRY-UHFFFAOYSA-N
XLogP5.65
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)indole-1-carboxylate (CID 15292704) is tert-butyl 3-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(C(=O)c2ccn3c2CSC3c2cccnc2)c2ccccc21.
What is the InChIKey of tert-butyl 3-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)indole-1-carboxylate?
The InChIKey is QGSFFCHJZNUZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-25(2,3)31-24(30)28-14-19(17-8-4-5-9-20(17)28)22(29)18-10-12-27-21(18)15-32-23(27)16-7-6-11-26-13-16/h4-14,23H,15H2,1-3H3.
What are the key properties of tert-butyl 3-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)indole-1-carboxylate?
tert-butyl 3-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)indole-1-carboxylate has a molecular weight of 445.54 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)indole-1-carboxylate is sourced from PubChem (CID 15292704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).