7-[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]-5-methoxy-1-(2-methoxyethyl)indole-2-carboxylic acid

C42H45Cl2N5O6 — CID 166730380

About 7-[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]-5-methoxy-1-(2-methoxyethyl)indole-2-carboxylic acid

7-[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]-5-methoxy-1-(2-methoxyethyl)indole-2-carboxylic acid (PubChem CID 166730380) has the molecular formula C42H45Cl2N5O6 and a molecular weight of 786.76 g/mol. Its IUPAC name is 7-[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]-5-methoxy-1-(2-methoxyethyl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[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]-5-methoxy-1-(2-methoxyethyl)indole-2-carboxylic acid
• PubChem CID: 166730380
• Molecular Formula: C42H45Cl2N5O6
• Molecular Weight: 786.76 g/mol
• Exact Mass: 785.27
• IUPAC Name: 7-[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]-5-methoxy-1-(2-methoxyethyl)indole-2-carboxylic acid
• SMILES: COCCn1c(C(=O)O)cc2cc(OC)cc(N3CC(C)n4c(c(CCCOc5cc(C)c(Cl)c(C)c5)c5ccc(Cl)c(-c6c(C)nn(C)c6C)c54)C3=O)c21
• InChI: InChI=1S/C42H45Cl2N5O6/c1-22-16-29(17-23(2)37(22)44)55-14-9-10-30-31-11-12-32(43)36(35-25(4)45-46(6)26(35)5)39(31)49-24(3)21-48(41(50)40(30)49)33-20-28(54-8)18-27-19-34(42(51)52)47(38(27)33)13-15-53-7/h11-12,16-20,24H,9-10,13-15,21H2,1-8H3,(H,51,52)
• InChIKey: DUXJIYFOAGGIFA-UHFFFAOYSA-N
• XLogP: 9.12
• TPSA: 112.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.76
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	1
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]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-methoxy-1-(2-methoxyethyl)indole-2-carboxylic acid?

The IUPAC name of 7-[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]-5-methoxy-1-(2-methoxyethyl)indole-2-carboxylic acid (CID 166730380) is 7-[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]-5-methoxy-1-(2-methoxyethyl)indole-2-carboxylic acid.

What is the SMILES notation for 7-[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]-5-methoxy-1-(2-methoxyethyl)indole-2-carboxylic acid?

The canonical SMILES for 7-[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]-5-methoxy-1-(2-methoxyethyl)indole-2-carboxylic acid is COCCn1c(C(=O)O)cc2cc(OC)cc(N3CC(C)n4c(c(CCCOc5cc(C)c(Cl)c(C)c5)c5ccc(Cl)c(-c6c(C)nn(C)c6C)c54)C3=O)c21.

What is the InChIKey of 7-[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]-5-methoxy-1-(2-methoxyethyl)indole-2-carboxylic acid?

The InChIKey is DUXJIYFOAGGIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45Cl2N5O6/c1-22-16-29(17-23(2)37(22)44)55-14-9-10-30-31-11-12-32(43)36(35-25(4)45-46(6)26(35)5)39(31)49-24(3)21-48(41(50)40(30)49)33-20-28(54-8)18-27-19-34(42(51)52)47(38(27)33)13-15-53-7/h11-12,16-20,24H,9-10,13-15,21H2,1-8H3,(H,51,52).

What are the key properties of 7-[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]-5-methoxy-1-(2-methoxyethyl)indole-2-carboxylic acid?

7-[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]-5-methoxy-1-(2-methoxyethyl)indole-2-carboxylic acid has a molecular weight of 786.76 g/mol, XLogP of 9.12, 12 rotatable bonds, 1 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]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-methoxy-1-(2-methoxyethyl)indole-2-carboxylic acid is sourced from PubChem (CID 166730380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).