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-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1H-pyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-3-carboxylate

C₇₆H₆₅N₉O₁₁S₃ — CID 159426159

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-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1H-pyrrole-2-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-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1H-pyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-3-carboxylate (PubChem CID 159426159) has the molecular formula C₇₆H₆₅N₉O₁₁S₃ and a molecular weight of 1376.61 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-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1H-pyrrole-2-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-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1H-pyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-3-carboxylate
• PubChem CID: 159426159
• Molecular Formula: C₇₆H₆₅N₉O₁₁S₃
• Molecular Weight: 1376.61 g/mol
• Exact Mass: 1375.40
• 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-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1H-pyrrole-2-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)c1ccc(C(=O)c2c[nH]c3ccccc23)[nH]1.COC(=O)c1ccc(C(=O)c2c[nH]c3ccccc23)n1C.COC(=O)c1csc(C(=O)c2c[nH]c3ccccc23)c1
• InChI: InChI=1S/C16H14N2O3.C15H12N2O3.2C15H14N2OS.C15H11NO3S/c1-18-13(7-8-14(18)16(20)21-2)15(19)11-9-17-12-6-4-3-5-10(11)12;1-20-15(19)13-7-6-12(17-13)14(18)10-8-16-11-5-3-2-4-9(10)11;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/h3-9,17H,1-2H3;2-8,16-17H,1H3;2*3-9,16H,1-2H3;2-8,16H,1H3
• InChIKey: LQJNCVWYZDSYGV-UHFFFAOYSA-N
• XLogP: 16.24
• TPSA: 289.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1376.61
LogP ≤ 5	16.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1H-pyrrole-2-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-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1H-pyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-3-carboxylate (CID 159426159) 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-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1H-pyrrole-2-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-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1H-pyrrole-2-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-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1H-pyrrole-2-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)c1ccc(C(=O)c2c[nH]c3ccccc23)[nH]1.COC(=O)c1ccc(C(=O)c2c[nH]c3ccccc23)n1C.COC(=O)c1csc(C(=O)c2c[nH]c3ccccc23)c1.

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-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1H-pyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-3-carboxylate?

The InChIKey is LQJNCVWYZDSYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3.C15H12N2O3.2C15H14N2OS.C15H11NO3S/c1-18-13(7-8-14(18)16(20)21-2)15(19)11-9-17-12-6-4-3-5-10(11)12;1-20-15(19)13-7-6-12(17-13)14(18)10-8-16-11-5-3-2-4-9(10)11;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/h3-9,17H,1-2H3;2-8,16-17H,1H3;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-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1H-pyrrole-2-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-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1H-pyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-3-carboxylate has a molecular weight of 1376.61 g/mol, XLogP of 16.24, 15 rotatable bonds, 6 hydrogen bond donors, and 17 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-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1H-pyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-3-carboxylate is sourced from PubChem (CID 159426159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159426159 — identifiers, structure, computed properties (public domain)

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