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

C44H37ClN4O9 — CID 89418816

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

5-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylcarbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 89418816) has the molecular formula C44H37ClN4O9 and a molecular weight of 801.25 g/mol. Its IUPAC name is 5-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylcarbamoylamino]-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]butylcarbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 89418816
• Molecular Formula: C44H37ClN4O9
• Molecular Weight: 801.25 g/mol
• Exact Mass: 800.22
• IUPAC Name: 5-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylcarbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: COc1ccc2c(c1)c(CC(=O)NCCCCNC(=O)Nc1ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c1)c(C)n2C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C44H37ClN4O9/c1-24-34(35-22-30(57-2)12-16-37(35)49(24)42(53)25-5-7-26(45)8-6-25)23-40(52)46-17-3-4-18-47-44(56)48-27-9-13-31(36(19-27)43(54)55)41-32-14-10-28(50)20-38(32)58-39-21-29(51)11-15-33(39)41/h5-16,19-22,50H,3-4,17-18,23H2,1-2H3,(H,46,52)(H,54,55)(H2,47,48,56)
• InChIKey: UBSNWYCMYZOUNB-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 189.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.25
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	5
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]butylcarbamoylamino]-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]butylcarbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 89418816) is 5-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylcarbamoylamino]-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]butylcarbamoylamino]-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]butylcarbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is COc1ccc2c(c1)c(CC(=O)NCCCCNC(=O)Nc1ccc(-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]butylcarbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is UBSNWYCMYZOUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37ClN4O9/c1-24-34(35-22-30(57-2)12-16-37(35)49(24)42(53)25-5-7-26(45)8-6-25)23-40(52)46-17-3-4-18-47-44(56)48-27-9-13-31(36(19-27)43(54)55)41-32-14-10-28(50)20-38(32)58-39-21-29(51)11-15-33(39)41/h5-16,19-22,50H,3-4,17-18,23H2,1-2H3,(H,46,52)(H,54,55)(H2,47,48,56).

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

5-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylcarbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 801.25 g/mol, XLogP of 7.84, 12 rotatable bonds, 5 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]butylcarbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 89418816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).