Tert-butyl 6-methoxy-3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;(6-methoxy-1H-indol-3-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone

C₄₁H₃₈N₆O₆S₂ — CID 67834627

About Tert-butyl 6-methoxy-3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;(6-methoxy-1H-indol-3-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone

Tert-butyl 6-methoxy-3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;(6-methoxy-1H-indol-3-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone (PubChem CID 67834627) has the molecular formula C₄₁H₃₈N₆O₆S₂ and a molecular weight of 774.93 g/mol. Its IUPAC name is tert-butyl 6-methoxy-3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;(6-methoxy-1H-indol-3-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone.

Molecular Properties

• Compound Name: Tert-butyl 6-methoxy-3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;(6-methoxy-1H-indol-3-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone
• PubChem CID: 67834627
• Molecular Formula: C₄₁H₃₈N₆O₆S₂
• Molecular Weight: 774.93 g/mol
• Exact Mass: 774.23
• IUPAC Name: tert-butyl 6-methoxy-3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;(6-methoxy-1H-indol-3-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone
• SMILES: COc1ccc2c(C(=O)C3=CSC(c4cccnc4)N3)c[nH]c2c1.COc1ccc2c(C(=O)C3=CSC(c4cccnc4)N3)cn(C(=O)OC(C)(C)C)c2c1
• InChI: InChI=1S/C23H23N3O4S.C18H15N3O2S/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;1-23-12-4-5-13-14(9-20-15(13)7-12)17(22)16-10-24-18(21-16)11-3-2-6-19-8-11/h5-13,21,25H,1-4H3;2-10,18,20-21H,1H3
• InChIKey: NYCKJZSIXBWGTN-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 149.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.93
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 6-methoxy-3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;(6-methoxy-1H-indol-3-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone?

The IUPAC name of Tert-butyl 6-methoxy-3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;(6-methoxy-1H-indol-3-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone (CID 67834627) is tert-butyl 6-methoxy-3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;(6-methoxy-1H-indol-3-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone.

What is the SMILES notation for Tert-butyl 6-methoxy-3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;(6-methoxy-1H-indol-3-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone?

The canonical SMILES for Tert-butyl 6-methoxy-3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;(6-methoxy-1H-indol-3-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone is COc1ccc2c(C(=O)C3=CSC(c4cccnc4)N3)c[nH]c2c1.COc1ccc2c(C(=O)C3=CSC(c4cccnc4)N3)cn(C(=O)OC(C)(C)C)c2c1.

What is the InChIKey of Tert-butyl 6-methoxy-3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;(6-methoxy-1H-indol-3-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone?

The InChIKey is NYCKJZSIXBWGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S.C18H15N3O2S/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;1-23-12-4-5-13-14(9-20-15(13)7-12)17(22)16-10-24-18(21-16)11-3-2-6-19-8-11/h5-13,21,25H,1-4H3;2-10,18,20-21H,1H3.

What are the key properties of Tert-butyl 6-methoxy-3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;(6-methoxy-1H-indol-3-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone?

Tert-butyl 6-methoxy-3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;(6-methoxy-1H-indol-3-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone has a molecular weight of 774.93 g/mol, XLogP of 8.52, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 6-methoxy-3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;(6-methoxy-1H-indol-3-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 67834627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 67834627 — identifiers, structure, computed properties (public domain)

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