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

C22H21N3O3S — CID 67806966

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

tert-butyl 3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate (PubChem CID 67806966) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is tert-butyl 3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate
• PubChem CID: 67806966
• Molecular Formula: C22H21N3O3S
• Molecular Weight: 407.50 g/mol
• Exact Mass: 407.13
• IUPAC Name: tert-butyl 3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)n1cc(C(=O)C2=CSC(c3cccnc3)N2)c2ccccc21
• InChI: InChI=1S/C22H21N3O3S/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/h4-13,20,24H,1-3H3
• InChIKey: MFWZIJOPKKGMHO-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.50
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate (CID 67806966) is tert-butyl 3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(C(=O)C2=CSC(c3cccnc3)N2)c2ccccc21.

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

The InChIKey is MFWZIJOPKKGMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/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/h4-13,20,24H,1-3H3.

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

tert-butyl 3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate has a molecular weight of 407.50 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate is sourced from PubChem (CID 67806966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).