3-[(4R)-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]-4-methoxy-1-(2-methoxyethyl)indole-2-carboxylic acid

C42H43Cl2N5O6 — CID 169298975

About 3-[(4R)-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]-4-methoxy-1-(2-methoxyethyl)indole-2-carboxylic acid

3-[(4R)-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]-4-methoxy-1-(2-methoxyethyl)indole-2-carboxylic acid (PubChem CID 169298975) has the molecular formula C42H43Cl2N5O6 and a molecular weight of 784.74 g/mol. Its IUPAC name is 3-[(4R)-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]-4-methoxy-1-(2-methoxyethyl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(4R)-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]-4-methoxy-1-(2-methoxyethyl)indole-2-carboxylic acid
• PubChem CID: 169298975
• Molecular Formula: C42H43Cl2N5O6
• Molecular Weight: 784.74 g/mol
• Exact Mass: 783.26
• IUPAC Name: 3-[(4R)-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]-4-methoxy-1-(2-methoxyethyl)indole-2-carboxylic acid
• SMILES: COCCn1c(C(=O)O)c(N2C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)ncnc5C)c43)C2=O)c2c(OC)cccc21
• InChI: InChI=1S/C42H43Cl2N5O6/c1-22-18-27(19-23(2)36(22)44)55-16-9-10-28-29-13-14-30(43)34(33-25(4)45-21-46-26(33)5)37(29)49-24(3)20-48(41(50)38(28)49)39-35-31(11-8-12-32(35)54-7)47(15-17-53-6)40(39)42(51)52/h8,11-14,18-19,21,24H,9-10,15-17,20H2,1-7H3,(H,51,52)/t24-/m1/s1
• InChIKey: ITNFXDOHFNGTQI-XMMPIXPASA-N
• XLogP: 9.18
• TPSA: 120.94 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	784.74
LogP ≤ 5	9.18
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 3-[(4R)-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]-4-methoxy-1-(2-methoxyethyl)indole-2-carboxylic acid?

The IUPAC name of 3-[(4R)-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]-4-methoxy-1-(2-methoxyethyl)indole-2-carboxylic acid (CID 169298975) is 3-[(4R)-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]-4-methoxy-1-(2-methoxyethyl)indole-2-carboxylic acid.

What is the SMILES notation for 3-[(4R)-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]-4-methoxy-1-(2-methoxyethyl)indole-2-carboxylic acid?

The canonical SMILES for 3-[(4R)-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]-4-methoxy-1-(2-methoxyethyl)indole-2-carboxylic acid is COCCn1c(C(=O)O)c(N2C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)ncnc5C)c43)C2=O)c2c(OC)cccc21.

What is the InChIKey of 3-[(4R)-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]-4-methoxy-1-(2-methoxyethyl)indole-2-carboxylic acid?

The InChIKey is ITNFXDOHFNGTQI-XMMPIXPASA-N. The full InChI is InChI=1S/C42H43Cl2N5O6/c1-22-18-27(19-23(2)36(22)44)55-16-9-10-28-29-13-14-30(43)34(33-25(4)45-21-46-26(33)5)37(29)49-24(3)20-48(41(50)38(28)49)39-35-31(11-8-12-32(35)54-7)47(15-17-53-6)40(39)42(51)52/h8,11-14,18-19,21,24H,9-10,15-17,20H2,1-7H3,(H,51,52)/t24-/m1/s1.

What are the key properties of 3-[(4R)-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]-4-methoxy-1-(2-methoxyethyl)indole-2-carboxylic acid?

3-[(4R)-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]-4-methoxy-1-(2-methoxyethyl)indole-2-carboxylic acid has a molecular weight of 784.74 g/mol, XLogP of 9.18, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R)-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]-4-methoxy-1-(2-methoxyethyl)indole-2-carboxylic acid is sourced from PubChem (CID 169298975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).