methyl 2-[(E)-N-hydroxy-C-(1H-indol-3-yl)carbonimidoyl]-1,3-thiazole-4-carboxylate;methyl 2-[(Z)-N-hydroxy-C-(1H-indol-3-yl)carbonimidoyl]-1,3-thiazole-4-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1H-pyrrole-2-carboxylate;methyl 2-[(E)-C-(1H-indol-3-yl)-N-methoxycarbonimidoyl]-1,3-thiazole-4-carboxylate

C74H61N13O15S3 — CID 172962643

About methyl 2-[(E)-N-hydroxy-C-(1H-indol-3-yl)carbonimidoyl]-1,3-thiazole-4-carboxylate;methyl 2-[(Z)-N-hydroxy-C-(1H-indol-3-yl)carbonimidoyl]-1,3-thiazole-4-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1H-pyrrole-2-carboxylate;methyl 2-[(E)-C-(1H-indol-3-yl)-N-methoxycarbonimidoyl]-1,3-thiazole-4-carboxylate

methyl 2-[(E)-N-hydroxy-C-(1H-indol-3-yl)carbonimidoyl]-1,3-thiazole-4-carboxylate;methyl 2-[(Z)-N-hydroxy-C-(1H-indol-3-yl)carbonimidoyl]-1,3-thiazole-4-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1H-pyrrole-2-carboxylate;methyl 2-[(E)-C-(1H-indol-3-yl)-N-methoxycarbonimidoyl]-1,3-thiazole-4-carboxylate (PubChem CID 172962643) has the molecular formula C74H61N13O15S3 and a molecular weight of 1468.58 g/mol. Its IUPAC name is methyl 2-[(E)-N-hydroxy-C-(1H-indol-3-yl)carbonimidoyl]-1,3-thiazole-4-carboxylate;methyl 2-[(Z)-N-hydroxy-C-(1H-indol-3-yl)carbonimidoyl]-1,3-thiazole-4-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1H-pyrrole-2-carboxylate;methyl 2-[(E)-C-(1H-indol-3-yl)-N-methoxycarbonimidoyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(E)-N-hydroxy-C-(1H-indol-3-yl)carbonimidoyl]-1,3-thiazole-4-carboxylate;methyl 2-[(Z)-N-hydroxy-C-(1H-indol-3-yl)carbonimidoyl]-1,3-thiazole-4-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1H-pyrrole-2-carboxylate;methyl 2-[(E)-C-(1H-indol-3-yl)-N-methoxycarbonimidoyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 172962643
• Molecular Formula: C74H61N13O15S3
• Molecular Weight: 1468.58 g/mol
• Exact Mass: 1467.36
• IUPAC Name: methyl 2-[(E)-N-hydroxy-C-(1H-indol-3-yl)carbonimidoyl]-1,3-thiazole-4-carboxylate;methyl 2-[(Z)-N-hydroxy-C-(1H-indol-3-yl)carbonimidoyl]-1,3-thiazole-4-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1H-pyrrole-2-carboxylate;methyl 2-[(E)-C-(1H-indol-3-yl)-N-methoxycarbonimidoyl]-1,3-thiazole-4-carboxylate
• SMILES: CO/N=C(/c1nc(C(=O)OC)cs1)c1c[nH]c2ccccc12.COC(=O)c1ccc(C(=O)c2c[nH]c3ccccc23)[nH]1.COC(=O)c1ccc(C(=O)c2c[nH]c3ccccc23)n1C.COC(=O)c1csc(/C(=N/O)c2c[nH]c3ccccc23)n1.COC(=O)c1csc(/C(=N\O)c2c[nH]c3ccccc23)n1
• InChI: InChI=1S/C16H14N2O3.C15H13N3O3S.C15H12N2O3.2C14H11N3O3S/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)12-8-22-14(17-12)13(18-21-2)10-7-16-11-6-4-3-5-9(10)11;1-20-15(19)13-7-6-12(17-13)14(18)10-8-16-11-5-3-2-4-9(10)11;2*1-20-14(18)11-7-21-13(16-11)12(17-19)9-6-15-10-5-3-2-4-8(9)10/h3-9,17H,1-2H3;3-8,16H,1-2H3;2-8,16-17H,1H3;2*2-7,15,19H,1H3/b;18-13+;;17-12+;17-12-
• InChIKey: CFCHEVZKNUHZOV-SXMUCXKTSA-N
• XLogP: 13.12
• TPSA: 390.75 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1468.58
LogP ≤ 5	13.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-N-hydroxy-C-(1H-indol-3-yl)carbonimidoyl]-1,3-thiazole-4-carboxylate;methyl 2-[(Z)-N-hydroxy-C-(1H-indol-3-yl)carbonimidoyl]-1,3-thiazole-4-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1H-pyrrole-2-carboxylate;methyl 2-[(E)-C-(1H-indol-3-yl)-N-methoxycarbonimidoyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of methyl 2-[(E)-N-hydroxy-C-(1H-indol-3-yl)carbonimidoyl]-1,3-thiazole-4-carboxylate;methyl 2-[(Z)-N-hydroxy-C-(1H-indol-3-yl)carbonimidoyl]-1,3-thiazole-4-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1H-pyrrole-2-carboxylate;methyl 2-[(E)-C-(1H-indol-3-yl)-N-methoxycarbonimidoyl]-1,3-thiazole-4-carboxylate (CID 172962643) is methyl 2-[(E)-N-hydroxy-C-(1H-indol-3-yl)carbonimidoyl]-1,3-thiazole-4-carboxylate;methyl 2-[(Z)-N-hydroxy-C-(1H-indol-3-yl)carbonimidoyl]-1,3-thiazole-4-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1H-pyrrole-2-carboxylate;methyl 2-[(E)-C-(1H-indol-3-yl)-N-methoxycarbonimidoyl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for methyl 2-[(E)-N-hydroxy-C-(1H-indol-3-yl)carbonimidoyl]-1,3-thiazole-4-carboxylate;methyl 2-[(Z)-N-hydroxy-C-(1H-indol-3-yl)carbonimidoyl]-1,3-thiazole-4-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1H-pyrrole-2-carboxylate;methyl 2-[(E)-C-(1H-indol-3-yl)-N-methoxycarbonimidoyl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for methyl 2-[(E)-N-hydroxy-C-(1H-indol-3-yl)carbonimidoyl]-1,3-thiazole-4-carboxylate;methyl 2-[(Z)-N-hydroxy-C-(1H-indol-3-yl)carbonimidoyl]-1,3-thiazole-4-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1H-pyrrole-2-carboxylate;methyl 2-[(E)-C-(1H-indol-3-yl)-N-methoxycarbonimidoyl]-1,3-thiazole-4-carboxylate is CO/N=C(/c1nc(C(=O)OC)cs1)c1c[nH]c2ccccc12.COC(=O)c1ccc(C(=O)c2c[nH]c3ccccc23)[nH]1.COC(=O)c1ccc(C(=O)c2c[nH]c3ccccc23)n1C.COC(=O)c1csc(/C(=N/O)c2c[nH]c3ccccc23)n1.COC(=O)c1csc(/C(=N\O)c2c[nH]c3ccccc23)n1.

What is the InChIKey of methyl 2-[(E)-N-hydroxy-C-(1H-indol-3-yl)carbonimidoyl]-1,3-thiazole-4-carboxylate;methyl 2-[(Z)-N-hydroxy-C-(1H-indol-3-yl)carbonimidoyl]-1,3-thiazole-4-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1H-pyrrole-2-carboxylate;methyl 2-[(E)-C-(1H-indol-3-yl)-N-methoxycarbonimidoyl]-1,3-thiazole-4-carboxylate?

The InChIKey is CFCHEVZKNUHZOV-SXMUCXKTSA-N. The full InChI is InChI=1S/C16H14N2O3.C15H13N3O3S.C15H12N2O3.2C14H11N3O3S/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)12-8-22-14(17-12)13(18-21-2)10-7-16-11-6-4-3-5-9(10)11;1-20-15(19)13-7-6-12(17-13)14(18)10-8-16-11-5-3-2-4-9(10)11;2*1-20-14(18)11-7-21-13(16-11)12(17-19)9-6-15-10-5-3-2-4-8(9)10/h3-9,17H,1-2H3;3-8,16H,1-2H3;2-8,16-17H,1H3;2*2-7,15,19H,1H3/b;18-13+;;17-12+;17-12-.

What are the key properties of methyl 2-[(E)-N-hydroxy-C-(1H-indol-3-yl)carbonimidoyl]-1,3-thiazole-4-carboxylate;methyl 2-[(Z)-N-hydroxy-C-(1H-indol-3-yl)carbonimidoyl]-1,3-thiazole-4-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1H-pyrrole-2-carboxylate;methyl 2-[(E)-C-(1H-indol-3-yl)-N-methoxycarbonimidoyl]-1,3-thiazole-4-carboxylate?

methyl 2-[(E)-N-hydroxy-C-(1H-indol-3-yl)carbonimidoyl]-1,3-thiazole-4-carboxylate;methyl 2-[(Z)-N-hydroxy-C-(1H-indol-3-yl)carbonimidoyl]-1,3-thiazole-4-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1H-pyrrole-2-carboxylate;methyl 2-[(E)-C-(1H-indol-3-yl)-N-methoxycarbonimidoyl]-1,3-thiazole-4-carboxylate has a molecular weight of 1468.58 g/mol, XLogP of 13.12, 16 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(E)-N-hydroxy-C-(1H-indol-3-yl)carbonimidoyl]-1,3-thiazole-4-carboxylate;methyl 2-[(Z)-N-hydroxy-C-(1H-indol-3-yl)carbonimidoyl]-1,3-thiazole-4-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1H-pyrrole-2-carboxylate;methyl 2-[(E)-C-(1H-indol-3-yl)-N-methoxycarbonimidoyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 172962643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).