7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-4-methoxy-1H-indole-3-carboxylic acid

C39H39Cl2N5O5 — CID 145363622

About 7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-4-methoxy-1H-indole-3-carboxylic acid

7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-4-methoxy-1H-indole-3-carboxylic acid (PubChem CID 145363622) has the molecular formula C39H39Cl2N5O5 and a molecular weight of 728.68 g/mol. Its IUPAC name is 7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-4-methoxy-1H-indole-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-4-methoxy-1H-indole-3-carboxylic acid
• PubChem CID: 145363622
• Molecular Formula: C39H39Cl2N5O5
• Molecular Weight: 728.68 g/mol
• Exact Mass: 727.23
• IUPAC Name: 7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-4-methoxy-1H-indole-3-carboxylic acid
• SMILES: COc1ccc(N2C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)nn(C)c5C)c43)C2=O)c2[nH]cc(C(=O)O)c12
• InChI: InChI=1S/C39H39Cl2N5O5/c1-19-15-24(16-20(2)34(19)41)51-14-8-9-25-26-10-11-28(40)33(31-22(4)43-44(6)23(31)5)36(26)46-21(3)18-45(38(47)37(25)46)29-12-13-30(50-7)32-27(39(48)49)17-42-35(29)32/h10-13,15-17,21,42H,8-9,14,18H2,1-7H3,(H,48,49)/t21-/m1/s1
• InChIKey: NRLZZFJKYULCCH-OAQYLSRUSA-N
• XLogP: 9.00
• TPSA: 114.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.68
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-4-methoxy-1H-indole-3-carboxylic acid (CID 145363622) is 7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-4-methoxy-1H-indole-3-carboxylic acid.

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

The canonical SMILES for 7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-4-methoxy-1H-indole-3-carboxylic acid is COc1ccc(N2C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)nn(C)c5C)c43)C2=O)c2[nH]cc(C(=O)O)c12.

What is the InChIKey of 7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-4-methoxy-1H-indole-3-carboxylic acid?

The InChIKey is NRLZZFJKYULCCH-OAQYLSRUSA-N. The full InChI is InChI=1S/C39H39Cl2N5O5/c1-19-15-24(16-20(2)34(19)41)51-14-8-9-25-26-10-11-28(40)33(31-22(4)43-44(6)23(31)5)36(26)46-21(3)18-45(38(47)37(25)46)29-12-13-30(50-7)32-27(39(48)49)17-42-35(29)32/h10-13,15-17,21,42H,8-9,14,18H2,1-7H3,(H,48,49)/t21-/m1/s1.

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

7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-4-methoxy-1H-indole-3-carboxylic acid has a molecular weight of 728.68 g/mol, XLogP of 9.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-4-methoxy-1H-indole-3-carboxylic acid is sourced from PubChem (CID 145363622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).