5-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C44H36ClN3O9 — CID 59342784

About 5-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 59342784) has the molecular formula C44H36ClN3O9 and a molecular weight of 786.24 g/mol. Its IUPAC name is 5-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 5-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 59342784
• Molecular Formula: C44H36ClN3O9
• Molecular Weight: 786.24 g/mol
• Exact Mass: 785.21
• IUPAC Name: 5-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: COc1ccc2c(c1)c(CC(=O)NCCCCNC(=O)c1ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c1)c(C)n2C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C44H36ClN3O9/c1-24-34(35-22-30(56-2)12-16-37(35)48(24)43(53)25-5-8-27(45)9-6-25)23-40(51)46-17-3-4-18-47-42(52)26-7-13-31(36(19-26)44(54)55)41-32-14-10-28(49)20-38(32)57-39-21-29(50)11-15-33(39)41/h5-16,19-22,49H,3-4,17-18,23H2,1-2H3,(H,46,51)(H,47,52)(H,54,55)
• InChIKey: DTIVCJBDAOXMQK-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 177.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.24
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of 5-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 59342784) is 5-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 5-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for 5-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is COc1ccc2c(c1)c(CC(=O)NCCCCNC(=O)c1ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c1)c(C)n2C(=O)c1ccc(Cl)cc1.

What is the InChIKey of 5-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is DTIVCJBDAOXMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36ClN3O9/c1-24-34(35-22-30(56-2)12-16-37(35)48(24)43(53)25-5-8-27(45)9-6-25)23-40(51)46-17-3-4-18-47-42(52)26-7-13-31(36(19-26)44(54)55)41-32-14-10-28(49)20-38(32)57-39-21-29(50)11-15-33(39)41/h5-16,19-22,49H,3-4,17-18,23H2,1-2H3,(H,46,51)(H,47,52)(H,54,55).

What are the key properties of 5-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

5-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 786.24 g/mol, XLogP of 7.45, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 59342784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).