5-fluoro-1H-indole;bis(1H-indole);1H-indol-5-ol;5-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid;3-methoxycarbonyl-1,2,4-thiadiazole-5-carboxylic acid;methyl 5-carbonochloridoyl-1-methylpyrrole-2-carboxylate;methyl 5-carbonochloridoyl-1,2,4-thiadiazole-3-carboxylate;methyl 5-carbonochloridoylthiophene-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-2-carboxylate

C96H81Cl3FN13O24S4 — CID 158495312

About 5-fluoro-1H-indole;bis(1H-indole);1H-indol-5-ol;5-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid;3-methoxycarbonyl-1,2,4-thiadiazole-5-carboxylic acid;methyl 5-carbonochloridoyl-1-methylpyrrole-2-carboxylate;methyl 5-carbonochloridoyl-1,2,4-thiadiazole-3-carboxylate;methyl 5-carbonochloridoylthiophene-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-2-carboxylate

5-fluoro-1H-indole;bis(1H-indole);1H-indol-5-ol;5-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid;3-methoxycarbonyl-1,2,4-thiadiazole-5-carboxylic acid;methyl 5-carbonochloridoyl-1-methylpyrrole-2-carboxylate;methyl 5-carbonochloridoyl-1,2,4-thiadiazole-3-carboxylate;methyl 5-carbonochloridoylthiophene-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-2-carboxylate (PubChem CID 158495312) has the molecular formula C96H81Cl3FN13O24S4 and a molecular weight of 2054.40 g/mol. Its IUPAC name is 5-fluoro-1H-indole;bis(1H-indole);1H-indol-5-ol;5-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid;3-methoxycarbonyl-1,2,4-thiadiazole-5-carboxylic acid;methyl 5-carbonochloridoyl-1-methylpyrrole-2-carboxylate;methyl 5-carbonochloridoyl-1,2,4-thiadiazole-3-carboxylate;methyl 5-carbonochloridoylthiophene-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-2-carboxylate.

Molecular Properties

• Compound Name: 5-fluoro-1H-indole;bis(1H-indole);1H-indol-5-ol;5-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid;3-methoxycarbonyl-1,2,4-thiadiazole-5-carboxylic acid;methyl 5-carbonochloridoyl-1-methylpyrrole-2-carboxylate;methyl 5-carbonochloridoyl-1,2,4-thiadiazole-3-carboxylate;methyl 5-carbonochloridoylthiophene-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-2-carboxylate
• PubChem CID: 158495312
• Molecular Formula: C96H81Cl3FN13O24S4
• Molecular Weight: 2054.40 g/mol
• Exact Mass: 2051.34
• IUPAC Name: 5-fluoro-1H-indole;bis(1H-indole);1H-indol-5-ol;5-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid;3-methoxycarbonyl-1,2,4-thiadiazole-5-carboxylic acid;methyl 5-carbonochloridoyl-1-methylpyrrole-2-carboxylate;methyl 5-carbonochloridoyl-1,2,4-thiadiazole-3-carboxylate;methyl 5-carbonochloridoylthiophene-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-2-carboxylate
• SMILES: COC(=O)c1ccc(C(=O)Cl)n1C.COC(=O)c1ccc(C(=O)Cl)s1.COC(=O)c1ccc(C(=O)O)n1C.COC(=O)c1ccc(C(=O)c2c[nH]c3ccccc23)n1C.COC(=O)c1ccc(C(=O)c2c[nH]c3ccccc23)s1.COC(=O)c1nsc(C(=O)Cl)n1.COC(=O)c1nsc(C(=O)O)n1.Fc1ccc2[nH]ccc2c1.Oc1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1
• InChI: InChI=1S/C16H14N2O3.C15H11NO3S.C8H8ClNO3.C8H6FN.C8H9NO4.C8H7NO.2C8H7N.C7H5ClO3S.C5H3ClN2O3S.C5H4N2O4S/c1-18-13(7-8-14(18)16(20)21-2)15(19)11-9-17-12-6-4-3-5-10(11)12;1-19-15(18)13-7-6-12(20-13)14(17)10-8-16-11-5-3-2-4-9(10)11;1-10-5(7(9)11)3-4-6(10)8(12)13-2;9-7-1-2-8-6(5-7)3-4-10-8;1-9-5(7(10)11)3-4-6(9)8(12)13-2;10-7-1-2-8-6(5-7)3-4-9-8;2*1-2-4-8-7(3-1)5-6-9-8;1-11-7(10)5-3-2-4(12-5)6(8)9;1-11-5(10)3-7-4(2(6)9)12-8-3;1-11-5(10)2-6-3(4(8)9)12-7-2/h3-9,17H,1-2H3;2-8,16H,1H3;3-4H,1-2H3;1-5,10H;3-4H,1-2H3,(H,10,11);1-5,9-10H;2*1-6,9H;2-3H,1H3;1H3;1H3,(H,8,9)
• InChIKey: HJFBXOFVKUPKBP-UHFFFAOYSA-N
• XLogP: 18.63
• TPSA: 525.37 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 33
• Rotatable Bonds: 16
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2054.40
LogP ≤ 5	18.63
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1H-indole;bis(1H-indole);1H-indol-5-ol;5-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid;3-methoxycarbonyl-1,2,4-thiadiazole-5-carboxylic acid;methyl 5-carbonochloridoyl-1-methylpyrrole-2-carboxylate;methyl 5-carbonochloridoyl-1,2,4-thiadiazole-3-carboxylate;methyl 5-carbonochloridoylthiophene-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-2-carboxylate?

The IUPAC name of 5-fluoro-1H-indole;bis(1H-indole);1H-indol-5-ol;5-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid;3-methoxycarbonyl-1,2,4-thiadiazole-5-carboxylic acid;methyl 5-carbonochloridoyl-1-methylpyrrole-2-carboxylate;methyl 5-carbonochloridoyl-1,2,4-thiadiazole-3-carboxylate;methyl 5-carbonochloridoylthiophene-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-2-carboxylate (CID 158495312) is 5-fluoro-1H-indole;bis(1H-indole);1H-indol-5-ol;5-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid;3-methoxycarbonyl-1,2,4-thiadiazole-5-carboxylic acid;methyl 5-carbonochloridoyl-1-methylpyrrole-2-carboxylate;methyl 5-carbonochloridoyl-1,2,4-thiadiazole-3-carboxylate;methyl 5-carbonochloridoylthiophene-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-2-carboxylate.

What is the SMILES notation for 5-fluoro-1H-indole;bis(1H-indole);1H-indol-5-ol;5-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid;3-methoxycarbonyl-1,2,4-thiadiazole-5-carboxylic acid;methyl 5-carbonochloridoyl-1-methylpyrrole-2-carboxylate;methyl 5-carbonochloridoyl-1,2,4-thiadiazole-3-carboxylate;methyl 5-carbonochloridoylthiophene-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-2-carboxylate?

The canonical SMILES for 5-fluoro-1H-indole;bis(1H-indole);1H-indol-5-ol;5-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid;3-methoxycarbonyl-1,2,4-thiadiazole-5-carboxylic acid;methyl 5-carbonochloridoyl-1-methylpyrrole-2-carboxylate;methyl 5-carbonochloridoyl-1,2,4-thiadiazole-3-carboxylate;methyl 5-carbonochloridoylthiophene-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-2-carboxylate is COC(=O)c1ccc(C(=O)Cl)n1C.COC(=O)c1ccc(C(=O)Cl)s1.COC(=O)c1ccc(C(=O)O)n1C.COC(=O)c1ccc(C(=O)c2c[nH]c3ccccc23)n1C.COC(=O)c1ccc(C(=O)c2c[nH]c3ccccc23)s1.COC(=O)c1nsc(C(=O)Cl)n1.COC(=O)c1nsc(C(=O)O)n1.Fc1ccc2[nH]ccc2c1.Oc1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1.

What is the InChIKey of 5-fluoro-1H-indole;bis(1H-indole);1H-indol-5-ol;5-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid;3-methoxycarbonyl-1,2,4-thiadiazole-5-carboxylic acid;methyl 5-carbonochloridoyl-1-methylpyrrole-2-carboxylate;methyl 5-carbonochloridoyl-1,2,4-thiadiazole-3-carboxylate;methyl 5-carbonochloridoylthiophene-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-2-carboxylate?

The InChIKey is HJFBXOFVKUPKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3.C15H11NO3S.C8H8ClNO3.C8H6FN.C8H9NO4.C8H7NO.2C8H7N.C7H5ClO3S.C5H3ClN2O3S.C5H4N2O4S/c1-18-13(7-8-14(18)16(20)21-2)15(19)11-9-17-12-6-4-3-5-10(11)12;1-19-15(18)13-7-6-12(20-13)14(17)10-8-16-11-5-3-2-4-9(10)11;1-10-5(7(9)11)3-4-6(10)8(12)13-2;9-7-1-2-8-6(5-7)3-4-10-8;1-9-5(7(10)11)3-4-6(9)8(12)13-2;10-7-1-2-8-6(5-7)3-4-9-8;2*1-2-4-8-7(3-1)5-6-9-8;1-11-7(10)5-3-2-4(12-5)6(8)9;1-11-5(10)3-7-4(2(6)9)12-8-3;1-11-5(10)2-6-3(4(8)9)12-7-2/h3-9,17H,1-2H3;2-8,16H,1H3;3-4H,1-2H3;1-5,10H;3-4H,1-2H3,(H,10,11);1-5,9-10H;2*1-6,9H;2-3H,1H3;1H3;1H3,(H,8,9).

What are the key properties of 5-fluoro-1H-indole;bis(1H-indole);1H-indol-5-ol;5-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid;3-methoxycarbonyl-1,2,4-thiadiazole-5-carboxylic acid;methyl 5-carbonochloridoyl-1-methylpyrrole-2-carboxylate;methyl 5-carbonochloridoyl-1,2,4-thiadiazole-3-carboxylate;methyl 5-carbonochloridoylthiophene-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-2-carboxylate?

5-fluoro-1H-indole;bis(1H-indole);1H-indol-5-ol;5-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid;3-methoxycarbonyl-1,2,4-thiadiazole-5-carboxylic acid;methyl 5-carbonochloridoyl-1-methylpyrrole-2-carboxylate;methyl 5-carbonochloridoyl-1,2,4-thiadiazole-3-carboxylate;methyl 5-carbonochloridoylthiophene-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-2-carboxylate has a molecular weight of 2054.40 g/mol, XLogP of 18.63, 16 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-1H-indole;bis(1H-indole);1H-indol-5-ol;5-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid;3-methoxycarbonyl-1,2,4-thiadiazole-5-carboxylic acid;methyl 5-carbonochloridoyl-1-methylpyrrole-2-carboxylate;methyl 5-carbonochloridoyl-1,2,4-thiadiazole-3-carboxylate;methyl 5-carbonochloridoylthiophene-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-2-carboxylate is sourced from PubChem (CID 158495312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).