2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonitrile;1H-indol-3-yl-(4-propan-2-yl-1,3-thiazol-2-yl)methanone;methyl 2-(5-fluoro-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate;methyl 2-[[2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonyl]amino]acetate;methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]acetate;methyl 2-(5-methoxy-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate

C88H67FN14O16S6 — CID 158510252

About 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonitrile;1H-indol-3-yl-(4-propan-2-yl-1,3-thiazol-2-yl)methanone;methyl 2-(5-fluoro-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate;methyl 2-[[2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonyl]amino]acetate;methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]acetate;methyl 2-(5-methoxy-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate

2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonitrile;1H-indol-3-yl-(4-propan-2-yl-1,3-thiazol-2-yl)methanone;methyl 2-(5-fluoro-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate;methyl 2-[[2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonyl]amino]acetate;methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]acetate;methyl 2-(5-methoxy-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate (PubChem CID 158510252) has the molecular formula C88H67FN14O16S6 and a molecular weight of 1787.99 g/mol. Its IUPAC name is 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonitrile;1H-indol-3-yl-(4-propan-2-yl-1,3-thiazol-2-yl)methanone;methyl 2-(5-fluoro-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate;methyl 2-[[2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonyl]amino]acetate;methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]acetate;methyl 2-(5-methoxy-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonitrile;1H-indol-3-yl-(4-propan-2-yl-1,3-thiazol-2-yl)methanone;methyl 2-(5-fluoro-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate;methyl 2-[[2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonyl]amino]acetate;methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]acetate;methyl 2-(5-methoxy-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate
• PubChem CID: 158510252
• Molecular Formula: C88H67FN14O16S6
• Molecular Weight: 1787.99 g/mol
• Exact Mass: 1786.32
• IUPAC Name: 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonitrile;1H-indol-3-yl-(4-propan-2-yl-1,3-thiazol-2-yl)methanone;methyl 2-(5-fluoro-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate;methyl 2-[[2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonyl]amino]acetate;methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]acetate;methyl 2-(5-methoxy-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate
• SMILES: CC(C)c1csc(C(=O)c2c[nH]c3ccccc23)n1.COC(=O)CNC(=O)c1csc(C(=O)c2c[nH]c3ccccc23)n1.COC(=O)Cc1csc(C(=O)c2c[nH]c3ccccc23)n1.COC(=O)c1csc(C(=O)c2c[nH]c3ccc(F)cc23)n1.COC(=O)c1csc(C(=O)c2c[nH]c3ccc(OC)cc23)n1.N#Cc1csc(C(=O)c2c[nH]c3ccccc23)n1
• InChI: InChI=1S/C16H13N3O4S.C15H12N2O4S.C15H12N2O3S.C15H14N2OS.C14H9FN2O3S.C13H7N3OS/c1-23-13(20)7-18-15(22)12-8-24-16(19-12)14(21)10-6-17-11-5-3-2-4-9(10)11;1-20-8-3-4-11-9(5-8)10(6-16-11)13(18)14-17-12(7-22-14)15(19)21-2;1-20-13(18)6-9-8-21-15(17-9)14(19)11-7-16-12-5-3-2-4-10(11)12;1-9(2)13-8-19-15(17-13)14(18)11-7-16-12-6-4-3-5-10(11)12;1-20-14(19)11-6-21-13(17-11)12(18)9-5-16-10-3-2-7(15)4-8(9)10;14-5-8-7-18-13(16-8)12(17)10-6-15-11-4-2-1-3-9(10)11/h2-6,8,17H,7H2,1H3,(H,18,22);3-7,16H,1-2H3;2-5,7-8,16H,6H2,1H3;3-9,16H,1-2H3;2-6,16H,1H3;1-4,6-7,15H
• InChIKey: HKYQLOJXUAGYII-UHFFFAOYSA-N
• XLogP: 16.47
• TPSA: 441.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 21
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1787.99
LogP ≤ 5	16.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonitrile;1H-indol-3-yl-(4-propan-2-yl-1,3-thiazol-2-yl)methanone;methyl 2-(5-fluoro-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate;methyl 2-[[2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonyl]amino]acetate;methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]acetate;methyl 2-(5-methoxy-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate?

The IUPAC name of 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonitrile;1H-indol-3-yl-(4-propan-2-yl-1,3-thiazol-2-yl)methanone;methyl 2-(5-fluoro-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate;methyl 2-[[2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonyl]amino]acetate;methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]acetate;methyl 2-(5-methoxy-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate (CID 158510252) is 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonitrile;1H-indol-3-yl-(4-propan-2-yl-1,3-thiazol-2-yl)methanone;methyl 2-(5-fluoro-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate;methyl 2-[[2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonyl]amino]acetate;methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]acetate;methyl 2-(5-methoxy-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate.

What is the SMILES notation for 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonitrile;1H-indol-3-yl-(4-propan-2-yl-1,3-thiazol-2-yl)methanone;methyl 2-(5-fluoro-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate;methyl 2-[[2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonyl]amino]acetate;methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]acetate;methyl 2-(5-methoxy-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate?

The canonical SMILES for 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonitrile;1H-indol-3-yl-(4-propan-2-yl-1,3-thiazol-2-yl)methanone;methyl 2-(5-fluoro-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate;methyl 2-[[2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonyl]amino]acetate;methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]acetate;methyl 2-(5-methoxy-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate is CC(C)c1csc(C(=O)c2c[nH]c3ccccc23)n1.COC(=O)CNC(=O)c1csc(C(=O)c2c[nH]c3ccccc23)n1.COC(=O)Cc1csc(C(=O)c2c[nH]c3ccccc23)n1.COC(=O)c1csc(C(=O)c2c[nH]c3ccc(F)cc23)n1.COC(=O)c1csc(C(=O)c2c[nH]c3ccc(OC)cc23)n1.N#Cc1csc(C(=O)c2c[nH]c3ccccc23)n1.

What is the InChIKey of 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonitrile;1H-indol-3-yl-(4-propan-2-yl-1,3-thiazol-2-yl)methanone;methyl 2-(5-fluoro-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate;methyl 2-[[2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonyl]amino]acetate;methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]acetate;methyl 2-(5-methoxy-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate?

The InChIKey is HKYQLOJXUAGYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S.C15H12N2O4S.C15H12N2O3S.C15H14N2OS.C14H9FN2O3S.C13H7N3OS/c1-23-13(20)7-18-15(22)12-8-24-16(19-12)14(21)10-6-17-11-5-3-2-4-9(10)11;1-20-8-3-4-11-9(5-8)10(6-16-11)13(18)14-17-12(7-22-14)15(19)21-2;1-20-13(18)6-9-8-21-15(17-9)14(19)11-7-16-12-5-3-2-4-10(11)12;1-9(2)13-8-19-15(17-13)14(18)11-7-16-12-6-4-3-5-10(11)12;1-20-14(19)11-6-21-13(17-11)12(18)9-5-16-10-3-2-7(15)4-8(9)10;14-5-8-7-18-13(16-8)12(17)10-6-15-11-4-2-1-3-9(10)11/h2-6,8,17H,7H2,1H3,(H,18,22);3-7,16H,1-2H3;2-5,7-8,16H,6H2,1H3;3-9,16H,1-2H3;2-6,16H,1H3;1-4,6-7,15H.

What are the key properties of 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonitrile;1H-indol-3-yl-(4-propan-2-yl-1,3-thiazol-2-yl)methanone;methyl 2-(5-fluoro-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate;methyl 2-[[2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonyl]amino]acetate;methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]acetate;methyl 2-(5-methoxy-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate?

2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonitrile;1H-indol-3-yl-(4-propan-2-yl-1,3-thiazol-2-yl)methanone;methyl 2-(5-fluoro-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate;methyl 2-[[2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonyl]amino]acetate;methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]acetate;methyl 2-(5-methoxy-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate has a molecular weight of 1787.99 g/mol, XLogP of 16.47, 21 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonitrile;1H-indol-3-yl-(4-propan-2-yl-1,3-thiazol-2-yl)methanone;methyl 2-(5-fluoro-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate;methyl 2-[[2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonyl]amino]acetate;methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]acetate;methyl 2-(5-methoxy-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 158510252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).