tert-butyl 6-methyl-3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate

C23H23N3O3S — CID 67808417

About tert-butyl 6-methyl-3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate

tert-butyl 6-methyl-3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate (PubChem CID 67808417) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is tert-butyl 6-methyl-3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-methyl-3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate
• PubChem CID: 67808417
• Molecular Formula: C23H23N3O3S
• Molecular Weight: 421.52 g/mol
• Exact Mass: 421.15
• IUPAC Name: tert-butyl 6-methyl-3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate
• SMILES: Cc1ccc2c(C(=O)C3=CSC(c4cccnc4)N3)cn(C(=O)OC(C)(C)C)c2c1
• InChI: InChI=1S/C23H23N3O3S/c1-14-7-8-16-17(12-26(19(16)10-14)22(28)29-23(2,3)4)20(27)18-13-30-21(25-18)15-6-5-9-24-11-15/h5-13,21,25H,1-4H3
• InChIKey: APWGHZFGVIXWSI-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.52
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-methyl-3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate?

The IUPAC name of tert-butyl 6-methyl-3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate (CID 67808417) is tert-butyl 6-methyl-3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate.

What is the SMILES notation for tert-butyl 6-methyl-3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate?

The canonical SMILES for tert-butyl 6-methyl-3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate is Cc1ccc2c(C(=O)C3=CSC(c4cccnc4)N3)cn(C(=O)OC(C)(C)C)c2c1.

What is the InChIKey of tert-butyl 6-methyl-3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate?

The InChIKey is APWGHZFGVIXWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-14-7-8-16-17(12-26(19(16)10-14)22(28)29-23(2,3)4)20(27)18-13-30-21(25-18)15-6-5-9-24-11-15/h5-13,21,25H,1-4H3.

What are the key properties of tert-butyl 6-methyl-3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate?

tert-butyl 6-methyl-3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate has a molecular weight of 421.52 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-methyl-3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate is sourced from PubChem (CID 67808417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).