1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-5-yl)methanone;methyl 5-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-3-carboxylate

C81H72F2N12O16S5 — CID 161137655

About 1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-5-yl)methanone;methyl 5-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-3-carboxylate

1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-5-yl)methanone;methyl 5-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-3-carboxylate (PubChem CID 161137655) has the molecular formula C81H72F2N12O16S5 and a molecular weight of 1667.87 g/mol. Its IUPAC name is 1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-5-yl)methanone;methyl 5-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: 1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-5-yl)methanone;methyl 5-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-3-carboxylate
• PubChem CID: 161137655
• Molecular Formula: C81H72F2N12O16S5
• Molecular Weight: 1667.87 g/mol
• Exact Mass: 1666.38
• IUPAC Name: 1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-5-yl)methanone;methyl 5-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-3-carboxylate
• SMILES: CC(C)c1nc(C(=O)c2c[nH]c3ccccc23)cs1.CC(C)c1ncc(C(=O)c2c[nH]c3ccccc23)s1.COC(=O)COCn1cc(C(=O)c2nc(C(=O)OC)ns2)c2cc(F)ccc21.COC(=O)c1csc(C(=O)c2c[nH]c3ccccc23)c1.COC(=O)c1nsc(C(=O)c2cn(COC(=O)C(N)C(C)C)c3ccc(F)cc23)n1
• InChI: InChI=1S/C19H19FN4O5S.C17H14FN3O6S.2C15H14N2OS.C15H11NO3S/c1-9(2)14(21)18(26)29-8-24-7-12(11-6-10(20)4-5-13(11)24)15(25)17-22-16(23-30-17)19(27)28-3;1-25-13(22)7-27-8-21-6-11(10-5-9(18)3-4-12(10)21)14(23)16-19-15(20-28-16)17(24)26-2;1-9(2)15-17-13(8-19-15)14(18)11-7-16-12-6-4-3-5-10(11)12;1-9(2)15-17-8-13(19-15)14(18)11-7-16-12-6-4-3-5-10(11)12;1-19-15(18)9-6-13(20-8-9)14(17)11-7-16-12-5-3-2-4-10(11)12/h4-7,9,14H,8,21H2,1-3H3;3-6H,7-8H2,1-2H3;2*3-9,16H,1-2H3;2-8,16H,1H3
• InChIKey: UMZWAJHQUAKKGM-UHFFFAOYSA-N
• XLogP: 15.13
• TPSA: 386.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 23
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1667.87
LogP ≤ 5	15.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-5-yl)methanone;methyl 5-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-3-carboxylate?

The IUPAC name of 1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-5-yl)methanone;methyl 5-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-3-carboxylate (CID 161137655) is 1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-5-yl)methanone;methyl 5-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-3-carboxylate.

What is the SMILES notation for 1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-5-yl)methanone;methyl 5-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-3-carboxylate?

The canonical SMILES for 1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-5-yl)methanone;methyl 5-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-3-carboxylate is CC(C)c1nc(C(=O)c2c[nH]c3ccccc23)cs1.CC(C)c1ncc(C(=O)c2c[nH]c3ccccc23)s1.COC(=O)COCn1cc(C(=O)c2nc(C(=O)OC)ns2)c2cc(F)ccc21.COC(=O)c1csc(C(=O)c2c[nH]c3ccccc23)c1.COC(=O)c1nsc(C(=O)c2cn(COC(=O)C(N)C(C)C)c3ccc(F)cc23)n1.

What is the InChIKey of 1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-5-yl)methanone;methyl 5-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-3-carboxylate?

The InChIKey is UMZWAJHQUAKKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O5S.C17H14FN3O6S.2C15H14N2OS.C15H11NO3S/c1-9(2)14(21)18(26)29-8-24-7-12(11-6-10(20)4-5-13(11)24)15(25)17-22-16(23-30-17)19(27)28-3;1-25-13(22)7-27-8-21-6-11(10-5-9(18)3-4-12(10)21)14(23)16-19-15(20-28-16)17(24)26-2;1-9(2)15-17-13(8-19-15)14(18)11-7-16-12-6-4-3-5-10(11)12;1-9(2)15-17-8-13(19-15)14(18)11-7-16-12-6-4-3-5-10(11)12;1-19-15(18)9-6-13(20-8-9)14(17)11-7-16-12-5-3-2-4-10(11)12/h4-7,9,14H,8,21H2,1-3H3;3-6H,7-8H2,1-2H3;2*3-9,16H,1-2H3;2-8,16H,1H3.

What are the key properties of 1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-5-yl)methanone;methyl 5-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-3-carboxylate?

1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-5-yl)methanone;methyl 5-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-3-carboxylate has a molecular weight of 1667.87 g/mol, XLogP of 15.13, 23 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-5-yl)methanone;methyl 5-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-3-carboxylate is sourced from PubChem (CID 161137655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).