7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-hydroxy-1-methoxyindole-2-carboxylic acid

C39H37Cl2N5O6 — CID 174193241

About 7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-hydroxy-1-methoxyindole-2-carboxylic acid

7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-hydroxy-1-methoxyindole-2-carboxylic acid (PubChem CID 174193241) has the molecular formula C39H37Cl2N5O6 and a molecular weight of 742.66 g/mol. Its IUPAC name is 7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-hydroxy-1-methoxyindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-hydroxy-1-methoxyindole-2-carboxylic acid
• PubChem CID: 174193241
• Molecular Formula: C39H37Cl2N5O6
• Molecular Weight: 742.66 g/mol
• Exact Mass: 741.21
• IUPAC Name: 7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-hydroxy-1-methoxyindole-2-carboxylic acid
• SMILES: COn1c(C(=O)O)cc2cc(O)cc(N3CC(C)n4c(c(CCCOc5cc(C)c(Cl)c(C)c5)c5ccc(Cl)c(-c6c(C)ncnc6C)c54)C3=O)c21
• InChI: InChI=1S/C39H37Cl2N5O6/c1-19-12-26(13-20(2)34(19)41)52-11-7-8-27-28-9-10-29(40)33(32-22(4)42-18-43-23(32)5)36(28)45-21(3)17-44(38(48)37(27)45)30-16-25(47)14-24-15-31(39(49)50)46(51-6)35(24)30/h9-10,12-16,18,21,47H,7-8,11,17H2,1-6H3,(H,49,50)
• InChIKey: OQQVMEGVEVIPTP-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 131.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.66
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-hydroxy-1-methoxyindole-2-carboxylic acid?

The IUPAC name of 7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-hydroxy-1-methoxyindole-2-carboxylic acid (CID 174193241) is 7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-hydroxy-1-methoxyindole-2-carboxylic acid.

What is the SMILES notation for 7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-hydroxy-1-methoxyindole-2-carboxylic acid?

The canonical SMILES for 7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-hydroxy-1-methoxyindole-2-carboxylic acid is COn1c(C(=O)O)cc2cc(O)cc(N3CC(C)n4c(c(CCCOc5cc(C)c(Cl)c(C)c5)c5ccc(Cl)c(-c6c(C)ncnc6C)c54)C3=O)c21.

What is the InChIKey of 7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-hydroxy-1-methoxyindole-2-carboxylic acid?

The InChIKey is OQQVMEGVEVIPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37Cl2N5O6/c1-19-12-26(13-20(2)34(19)41)52-11-7-8-27-28-9-10-29(40)33(32-22(4)42-18-43-23(32)5)36(28)45-21(3)17-44(38(48)37(27)45)30-16-25(47)14-24-15-31(39(49)50)46(51-6)35(24)30/h9-10,12-16,18,21,47H,7-8,11,17H2,1-6H3,(H,49,50).

What are the key properties of 7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-hydroxy-1-methoxyindole-2-carboxylic acid?

7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-hydroxy-1-methoxyindole-2-carboxylic acid has a molecular weight of 742.66 g/mol, XLogP of 8.29, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-hydroxy-1-methoxyindole-2-carboxylic acid is sourced from PubChem (CID 174193241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).