(3R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[5-(5-methoxypyrimidin-2-yl)-1-methylindol-3-yl]-4-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one

C43H43Cl2N7O3 — CID 169299143

About (3R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[5-(5-methoxypyrimidin-2-yl)-1-methylindol-3-yl]-4-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one

(3R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[5-(5-methoxypyrimidin-2-yl)-1-methylindol-3-yl]-4-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one (PubChem CID 169299143) has the molecular formula C43H43Cl2N7O3 and a molecular weight of 776.77 g/mol. Its IUPAC name is (3R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[5-(5-methoxypyrimidin-2-yl)-1-methylindol-3-yl]-4-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one.

Molecular Properties

• Compound Name: (3R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[5-(5-methoxypyrimidin-2-yl)-1-methylindol-3-yl]-4-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one
• PubChem CID: 169299143
• Molecular Formula: C43H43Cl2N7O3
• Molecular Weight: 776.77 g/mol
• Exact Mass: 775.28
• IUPAC Name: (3R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[5-(5-methoxypyrimidin-2-yl)-1-methylindol-3-yl]-4-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one
• SMILES: COc1cnc(-c2ccc3c(c2)c(N2C(=O)c4c(CCCOc5cc(C)c(Cl)c(C)c5)c5cccc(-c6c(C)nn(C)c6C)c5n4C(C)[C@H]2Cl)cn3C)nc1
• InChI: InChI=1S/C43H43Cl2N7O3/c1-23-17-29(18-24(2)38(23)44)55-16-10-13-32-31-11-9-12-33(37-25(3)48-50(7)26(37)4)39(31)51-27(5)41(45)52(43(53)40(32)51)36-22-49(6)35-15-14-28(19-34(35)36)42-46-20-30(54-8)21-47-42/h9,11-12,14-15,17-22,27,41H,10,13,16H2,1-8H3/t27?,41-/m0/s1
• InChIKey: SIQOQUCZQBCUAR-BJLNODAWSA-N
• XLogP: 9.68
• TPSA: 92.23 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.77
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[5-(5-methoxypyrimidin-2-yl)-1-methylindol-3-yl]-4-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one?

The IUPAC name of (3R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[5-(5-methoxypyrimidin-2-yl)-1-methylindol-3-yl]-4-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one (CID 169299143) is (3R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[5-(5-methoxypyrimidin-2-yl)-1-methylindol-3-yl]-4-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one.

What is the SMILES notation for (3R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[5-(5-methoxypyrimidin-2-yl)-1-methylindol-3-yl]-4-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one?

The canonical SMILES for (3R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[5-(5-methoxypyrimidin-2-yl)-1-methylindol-3-yl]-4-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one is COc1cnc(-c2ccc3c(c2)c(N2C(=O)c4c(CCCOc5cc(C)c(Cl)c(C)c5)c5cccc(-c6c(C)nn(C)c6C)c5n4C(C)[C@H]2Cl)cn3C)nc1.

What is the InChIKey of (3R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[5-(5-methoxypyrimidin-2-yl)-1-methylindol-3-yl]-4-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one?

The InChIKey is SIQOQUCZQBCUAR-BJLNODAWSA-N. The full InChI is InChI=1S/C43H43Cl2N7O3/c1-23-17-29(18-24(2)38(23)44)55-16-10-13-32-31-11-9-12-33(37-25(3)48-50(7)26(37)4)39(31)51-27(5)41(45)52(43(53)40(32)51)36-22-49(6)35-15-14-28(19-34(35)36)42-46-20-30(54-8)21-47-42/h9,11-12,14-15,17-22,27,41H,10,13,16H2,1-8H3/t27?,41-/m0/s1.

What are the key properties of (3R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[5-(5-methoxypyrimidin-2-yl)-1-methylindol-3-yl]-4-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one?

(3R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[5-(5-methoxypyrimidin-2-yl)-1-methylindol-3-yl]-4-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one has a molecular weight of 776.77 g/mol, XLogP of 9.68, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[5-(5-methoxypyrimidin-2-yl)-1-methylindol-3-yl]-4-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 169299143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).