3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[3,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1,5-dimethylindole-2-carboxylic acid

C45H50Cl2N6O4 — CID 169298959

About 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[3,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1,5-dimethylindole-2-carboxylic acid

3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[3,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1,5-dimethylindole-2-carboxylic acid (PubChem CID 169298959) has the molecular formula C45H50Cl2N6O4 and a molecular weight of 809.84 g/mol. Its IUPAC name is 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[3,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1,5-dimethylindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[3,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1,5-dimethylindole-2-carboxylic acid
• PubChem CID: 169298959
• Molecular Formula: C45H50Cl2N6O4
• Molecular Weight: 809.84 g/mol
• Exact Mass: 808.33
• IUPAC Name: 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[3,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1,5-dimethylindole-2-carboxylic acid
• SMILES: Cc1ccc2c(c1)c(N1C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)nn(CCN6CCCC6)c5C)c43)C1=O)c(C(=O)O)n2C
• InChI: InChI=1S/C45H50Cl2N6O4/c1-25-12-15-36-34(21-25)41(43(45(55)56)49(36)7)51-24-28(4)53-40-33(32(42(53)44(51)54)11-10-20-57-31-22-26(2)39(47)27(3)23-31)13-14-35(46)38(40)37-29(5)48-52(30(37)6)19-18-50-16-8-9-17-50/h12-15,21-23,28H,8-11,16-20,24H2,1-7H3,(H,55,56)/t28-/m1/s1
• InChIKey: VCDHHTZLYDCGHL-MUUNZHRXSA-N
• XLogP: 9.87
• TPSA: 97.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.84
LogP ≤ 5	9.87
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 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[3,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1,5-dimethylindole-2-carboxylic acid?

The IUPAC name of 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[3,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1,5-dimethylindole-2-carboxylic acid (CID 169298959) is 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[3,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1,5-dimethylindole-2-carboxylic acid.

What is the SMILES notation for 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[3,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1,5-dimethylindole-2-carboxylic acid?

The canonical SMILES for 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[3,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1,5-dimethylindole-2-carboxylic acid is Cc1ccc2c(c1)c(N1C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)nn(CCN6CCCC6)c5C)c43)C1=O)c(C(=O)O)n2C.

What is the InChIKey of 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[3,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1,5-dimethylindole-2-carboxylic acid?

The InChIKey is VCDHHTZLYDCGHL-MUUNZHRXSA-N. The full InChI is InChI=1S/C45H50Cl2N6O4/c1-25-12-15-36-34(21-25)41(43(45(55)56)49(36)7)51-24-28(4)53-40-33(32(42(53)44(51)54)11-10-20-57-31-22-26(2)39(47)27(3)23-31)13-14-35(46)38(40)37-29(5)48-52(30(37)6)19-18-50-16-8-9-17-50/h12-15,21-23,28H,8-11,16-20,24H2,1-7H3,(H,55,56)/t28-/m1/s1.

What are the key properties of 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[3,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1,5-dimethylindole-2-carboxylic acid?

3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[3,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1,5-dimethylindole-2-carboxylic acid has a molecular weight of 809.84 g/mol, XLogP of 9.87, 11 rotatable bonds, 1 hydrogen bond donors, and 8 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-[3,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1,5-dimethylindole-2-carboxylic acid is sourced from PubChem (CID 169298959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).