4-[[(1-acetyl-2-hydroxy-6-methoxycarbonylindol-3-yl)-phenylmethylidene]amino]benzoic acid;methyl 1-acetyl-2-hydroxy-3-[N-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-C-phenylcarbonimidoyl]indole-6-carboxylate

C56H48N4O12 — CID 159041601

About 4-[[(1-acetyl-2-hydroxy-6-methoxycarbonylindol-3-yl)-phenylmethylidene]amino]benzoic acid;methyl 1-acetyl-2-hydroxy-3-[N-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-C-phenylcarbonimidoyl]indole-6-carboxylate

4-[[(1-acetyl-2-hydroxy-6-methoxycarbonylindol-3-yl)-phenylmethylidene]amino]benzoic acid;methyl 1-acetyl-2-hydroxy-3-[N-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-C-phenylcarbonimidoyl]indole-6-carboxylate (PubChem CID 159041601) has the molecular formula C56H48N4O12 and a molecular weight of 969.02 g/mol. Its IUPAC name is 4-[[(1-acetyl-2-hydroxy-6-methoxycarbonylindol-3-yl)-phenylmethylidene]amino]benzoic acid;methyl 1-acetyl-2-hydroxy-3-[N-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-C-phenylcarbonimidoyl]indole-6-carboxylate.

Molecular Properties

• Compound Name: 4-[[(1-acetyl-2-hydroxy-6-methoxycarbonylindol-3-yl)-phenylmethylidene]amino]benzoic acid;methyl 1-acetyl-2-hydroxy-3-[N-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-C-phenylcarbonimidoyl]indole-6-carboxylate
• PubChem CID: 159041601
• Molecular Formula: C56H48N4O12
• Molecular Weight: 969.02 g/mol
• Exact Mass: 968.33
• IUPAC Name: 4-[[(1-acetyl-2-hydroxy-6-methoxycarbonylindol-3-yl)-phenylmethylidene]amino]benzoic acid;methyl 1-acetyl-2-hydroxy-3-[N-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-C-phenylcarbonimidoyl]indole-6-carboxylate
• SMILES: COC(=O)c1ccc2c(/C(=N/c3ccc(C(=O)O)cc3)c3ccccc3)c(O)n(C(C)=O)c2c1.COC(=O)c1ccc2c(/C(=N/c3ccc(C(=O)OC(C)(C)C)cc3)c3ccccc3)c(O)n(C(C)=O)c2c1
• InChI: InChI=1S/C30H28N2O6.C26H20N2O6/c1-18(33)32-24-17-21(28(35)37-5)13-16-23(24)25(27(32)34)26(19-9-7-6-8-10-19)31-22-14-11-20(12-15-22)29(36)38-30(2,3)4;1-15(29)28-21-14-18(26(33)34-2)10-13-20(21)22(24(28)30)23(16-6-4-3-5-7-16)27-19-11-8-17(9-12-19)25(31)32/h6-17,34H,1-5H3;3-14,30H,1-2H3,(H,31,32)/b31-26+;27-23+
• InChIKey: KYSHRNUGBHIZDE-WAAYFYNQSA-N
• XLogP: 10.58
• TPSA: 225.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.02
LogP ≤ 5	10.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-acetyl-2-hydroxy-6-methoxycarbonylindol-3-yl)-phenylmethylidene]amino]benzoic acid;methyl 1-acetyl-2-hydroxy-3-[N-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-C-phenylcarbonimidoyl]indole-6-carboxylate?

The IUPAC name of 4-[[(1-acetyl-2-hydroxy-6-methoxycarbonylindol-3-yl)-phenylmethylidene]amino]benzoic acid;methyl 1-acetyl-2-hydroxy-3-[N-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-C-phenylcarbonimidoyl]indole-6-carboxylate (CID 159041601) is 4-[[(1-acetyl-2-hydroxy-6-methoxycarbonylindol-3-yl)-phenylmethylidene]amino]benzoic acid;methyl 1-acetyl-2-hydroxy-3-[N-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-C-phenylcarbonimidoyl]indole-6-carboxylate.

What is the SMILES notation for 4-[[(1-acetyl-2-hydroxy-6-methoxycarbonylindol-3-yl)-phenylmethylidene]amino]benzoic acid;methyl 1-acetyl-2-hydroxy-3-[N-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-C-phenylcarbonimidoyl]indole-6-carboxylate?

The canonical SMILES for 4-[[(1-acetyl-2-hydroxy-6-methoxycarbonylindol-3-yl)-phenylmethylidene]amino]benzoic acid;methyl 1-acetyl-2-hydroxy-3-[N-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-C-phenylcarbonimidoyl]indole-6-carboxylate is COC(=O)c1ccc2c(/C(=N/c3ccc(C(=O)O)cc3)c3ccccc3)c(O)n(C(C)=O)c2c1.COC(=O)c1ccc2c(/C(=N/c3ccc(C(=O)OC(C)(C)C)cc3)c3ccccc3)c(O)n(C(C)=O)c2c1.

What is the InChIKey of 4-[[(1-acetyl-2-hydroxy-6-methoxycarbonylindol-3-yl)-phenylmethylidene]amino]benzoic acid;methyl 1-acetyl-2-hydroxy-3-[N-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-C-phenylcarbonimidoyl]indole-6-carboxylate?

The InChIKey is KYSHRNUGBHIZDE-WAAYFYNQSA-N. The full InChI is InChI=1S/C30H28N2O6.C26H20N2O6/c1-18(33)32-24-17-21(28(35)37-5)13-16-23(24)25(27(32)34)26(19-9-7-6-8-10-19)31-22-14-11-20(12-15-22)29(36)38-30(2,3)4;1-15(29)28-21-14-18(26(33)34-2)10-13-20(21)22(24(28)30)23(16-6-4-3-5-7-16)27-19-11-8-17(9-12-19)25(31)32/h6-17,34H,1-5H3;3-14,30H,1-2H3,(H,31,32)/b31-26+;27-23+.

What are the key properties of 4-[[(1-acetyl-2-hydroxy-6-methoxycarbonylindol-3-yl)-phenylmethylidene]amino]benzoic acid;methyl 1-acetyl-2-hydroxy-3-[N-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-C-phenylcarbonimidoyl]indole-6-carboxylate?

4-[[(1-acetyl-2-hydroxy-6-methoxycarbonylindol-3-yl)-phenylmethylidene]amino]benzoic acid;methyl 1-acetyl-2-hydroxy-3-[N-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-C-phenylcarbonimidoyl]indole-6-carboxylate has a molecular weight of 969.02 g/mol, XLogP of 10.58, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1-acetyl-2-hydroxy-6-methoxycarbonylindol-3-yl)-phenylmethylidene]amino]benzoic acid;methyl 1-acetyl-2-hydroxy-3-[N-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-C-phenylcarbonimidoyl]indole-6-carboxylate is sourced from PubChem (CID 159041601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).