tert-butyl 3-[methoxy(methyl)carbamoyl]indole-1-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylic acid;1,3-thiazole-4-carboxylic acid

C52H49N7O14S3 — CID 158118749

About tert-butyl 3-[methoxy(methyl)carbamoyl]indole-1-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylic acid;1,3-thiazole-4-carboxylic acid

tert-butyl 3-[methoxy(methyl)carbamoyl]indole-1-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylic acid;1,3-thiazole-4-carboxylic acid (PubChem CID 158118749) has the molecular formula C52H49N7O14S3 and a molecular weight of 1092.20 g/mol. Its IUPAC name is tert-butyl 3-[methoxy(methyl)carbamoyl]indole-1-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylic acid;1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 3-[methoxy(methyl)carbamoyl]indole-1-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylic acid;1,3-thiazole-4-carboxylic acid
• PubChem CID: 158118749
• Molecular Formula: C52H49N7O14S3
• Molecular Weight: 1092.20 g/mol
• Exact Mass: 1091.25
• IUPAC Name: tert-butyl 3-[methoxy(methyl)carbamoyl]indole-1-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylic acid;1,3-thiazole-4-carboxylic acid
• SMILES: CC(C)(C)OC(=O)n1cc(C(=O)c2nc(C(=O)O)cs2)c2ccccc21.COC(=O)c1csc(C(=O)c2c[nH]c3ccccc23)n1.CON(C)C(=O)c1cn(C(=O)OC(C)(C)C)c2ccccc12.O=C(O)c1cscn1
• InChI: InChI=1S/C18H16N2O5S.C16H20N2O4.C14H10N2O3S.C4H3NO2S/c1-18(2,3)25-17(24)20-8-11(10-6-4-5-7-13(10)20)14(21)15-19-12(9-26-15)16(22)23;1-16(2,3)22-15(20)18-10-12(14(19)17(4)21-5)11-8-6-7-9-13(11)18;1-19-14(18)11-7-20-13(16-11)12(17)9-6-15-10-5-3-2-4-8(9)10;6-4(7)3-1-8-2-5-3/h4-9H,1-3H3,(H,22,23);6-10H,1-5H3;2-7,15H,1H3;1-2H,(H,6,7)
• InChIKey: FRIPTQGLFGBKDZ-UHFFFAOYSA-N
• XLogP: 10.35
• TPSA: 281.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1092.20
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[methoxy(methyl)carbamoyl]indole-1-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylic acid;1,3-thiazole-4-carboxylic acid?

The IUPAC name of tert-butyl 3-[methoxy(methyl)carbamoyl]indole-1-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylic acid;1,3-thiazole-4-carboxylic acid (CID 158118749) is tert-butyl 3-[methoxy(methyl)carbamoyl]indole-1-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylic acid;1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for tert-butyl 3-[methoxy(methyl)carbamoyl]indole-1-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylic acid;1,3-thiazole-4-carboxylic acid?

The canonical SMILES for tert-butyl 3-[methoxy(methyl)carbamoyl]indole-1-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylic acid;1,3-thiazole-4-carboxylic acid is CC(C)(C)OC(=O)n1cc(C(=O)c2nc(C(=O)O)cs2)c2ccccc21.COC(=O)c1csc(C(=O)c2c[nH]c3ccccc23)n1.CON(C)C(=O)c1cn(C(=O)OC(C)(C)C)c2ccccc12.O=C(O)c1cscn1.

What is the InChIKey of tert-butyl 3-[methoxy(methyl)carbamoyl]indole-1-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylic acid;1,3-thiazole-4-carboxylic acid?

The InChIKey is FRIPTQGLFGBKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5S.C16H20N2O4.C14H10N2O3S.C4H3NO2S/c1-18(2,3)25-17(24)20-8-11(10-6-4-5-7-13(10)20)14(21)15-19-12(9-26-15)16(22)23;1-16(2,3)22-15(20)18-10-12(14(19)17(4)21-5)11-8-6-7-9-13(11)18;1-19-14(18)11-7-20-13(16-11)12(17)9-6-15-10-5-3-2-4-8(9)10;6-4(7)3-1-8-2-5-3/h4-9H,1-3H3,(H,22,23);6-10H,1-5H3;2-7,15H,1H3;1-2H,(H,6,7).

What are the key properties of tert-butyl 3-[methoxy(methyl)carbamoyl]indole-1-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylic acid;1,3-thiazole-4-carboxylic acid?

tert-butyl 3-[methoxy(methyl)carbamoyl]indole-1-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylic acid;1,3-thiazole-4-carboxylic acid has a molecular weight of 1092.20 g/mol, XLogP of 10.35, 9 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[methoxy(methyl)carbamoyl]indole-1-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylic acid;1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 158118749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).