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

C41H43Cl2N5O5 — CID 169298936

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

2-[(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]-1-(2-methoxyethyl)indole-5-carboxylic acid (PubChem CID 169298936) has the molecular formula C41H43Cl2N5O5 and a molecular weight of 756.73 g/mol. Its IUPAC name is 2-[(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]-1-(2-methoxyethyl)indole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(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]-1-(2-methoxyethyl)indole-5-carboxylic acid
• PubChem CID: 169298936
• Molecular Formula: C41H43Cl2N5O5
• Molecular Weight: 756.73 g/mol
• Exact Mass: 755.26
• IUPAC Name: 2-[(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]-1-(2-methoxyethyl)indole-5-carboxylic acid
• SMILES: COCCn1c(N2C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)nn(C)c5C)c43)C2=O)cc2cc(C(=O)O)ccc21
• InChI: InChI=1S/C41H43Cl2N5O5/c1-22-17-29(18-23(2)37(22)43)53-15-8-9-30-31-11-12-32(42)36(35-25(4)44-45(6)26(35)5)38(31)48-24(3)21-47(40(49)39(30)48)34-20-28-19-27(41(50)51)10-13-33(28)46(34)14-16-52-7/h10-13,17-20,24H,8-9,14-16,21H2,1-7H3,(H,50,51)/t24-/m1/s1
• InChIKey: MUZWYJLYVHVXJP-XMMPIXPASA-N
• XLogP: 9.11
• TPSA: 103.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.73
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(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]-1-(2-methoxyethyl)indole-5-carboxylic acid?

The IUPAC name of 2-[(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]-1-(2-methoxyethyl)indole-5-carboxylic acid (CID 169298936) is 2-[(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]-1-(2-methoxyethyl)indole-5-carboxylic acid.

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

The canonical SMILES for 2-[(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]-1-(2-methoxyethyl)indole-5-carboxylic acid is COCCn1c(N2C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)nn(C)c5C)c43)C2=O)cc2cc(C(=O)O)ccc21.

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

The InChIKey is MUZWYJLYVHVXJP-XMMPIXPASA-N. The full InChI is InChI=1S/C41H43Cl2N5O5/c1-22-17-29(18-23(2)37(22)43)53-15-8-9-30-31-11-12-32(42)36(35-25(4)44-45(6)26(35)5)38(31)48-24(3)21-47(40(49)39(30)48)34-20-28-19-27(41(50)51)10-13-33(28)46(34)14-16-52-7/h10-13,17-20,24H,8-9,14-16,21H2,1-7H3,(H,50,51)/t24-/m1/s1.

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

2-[(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]-1-(2-methoxyethyl)indole-5-carboxylic acid has a molecular weight of 756.73 g/mol, XLogP of 9.11, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(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]-1-(2-methoxyethyl)indole-5-carboxylic acid is sourced from PubChem (CID 169298936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).