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

C40H39Cl2N7O3 — CID 169298833

About (3R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-[1-methyl-5-(1,3,4-oxadiazol-2-yl)indol-3-yl]-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]-4-methyl-2-[1-methyl-5-(1,3,4-oxadiazol-2-yl)indol-3-yl]-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one (PubChem CID 169298833) has the molecular formula C40H39Cl2N7O3 and a molecular weight of 736.70 g/mol. Its IUPAC name is (3R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-[1-methyl-5-(1,3,4-oxadiazol-2-yl)indol-3-yl]-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]-4-methyl-2-[1-methyl-5-(1,3,4-oxadiazol-2-yl)indol-3-yl]-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one
• PubChem CID: 169298833
• Molecular Formula: C40H39Cl2N7O3
• Molecular Weight: 736.70 g/mol
• Exact Mass: 735.25
• IUPAC Name: (3R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-[1-methyl-5-(1,3,4-oxadiazol-2-yl)indol-3-yl]-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one
• SMILES: Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)cccc24)C(C)[C@@H](Cl)N(c2cn(C)c4ccc(-c5nnco5)cc24)C3=O)cc(C)c1Cl
• InChI: InChI=1S/C40H39Cl2N7O3/c1-21-16-27(17-22(2)35(21)41)51-15-9-12-29-28-10-8-11-30(34-23(3)45-47(7)24(34)4)36(28)48-25(5)38(42)49(40(50)37(29)48)33-19-46(6)32-14-13-26(18-31(32)33)39-44-43-20-52-39/h8,10-11,13-14,16-20,25,38H,9,12,15H2,1-7H3/t25?,38-/m0/s1
• InChIKey: NAYBEVCDNYGPTB-DNUYPZOSSA-N
• XLogP: 9.27
• TPSA: 96.14 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.70
LogP ≤ 5	9.27
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]-4-methyl-2-[1-methyl-5-(1,3,4-oxadiazol-2-yl)indol-3-yl]-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]-4-methyl-2-[1-methyl-5-(1,3,4-oxadiazol-2-yl)indol-3-yl]-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one (CID 169298833) is (3R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-[1-methyl-5-(1,3,4-oxadiazol-2-yl)indol-3-yl]-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]-4-methyl-2-[1-methyl-5-(1,3,4-oxadiazol-2-yl)indol-3-yl]-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]-4-methyl-2-[1-methyl-5-(1,3,4-oxadiazol-2-yl)indol-3-yl]-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one is Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)cccc24)C(C)[C@@H](Cl)N(c2cn(C)c4ccc(-c5nnco5)cc24)C3=O)cc(C)c1Cl.

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

The InChIKey is NAYBEVCDNYGPTB-DNUYPZOSSA-N. The full InChI is InChI=1S/C40H39Cl2N7O3/c1-21-16-27(17-22(2)35(21)41)51-15-9-12-29-28-10-8-11-30(34-23(3)45-47(7)24(34)4)36(28)48-25(5)38(42)49(40(50)37(29)48)33-19-46(6)32-14-13-26(18-31(32)33)39-44-43-20-52-39/h8,10-11,13-14,16-20,25,38H,9,12,15H2,1-7H3/t25?,38-/m0/s1.

What are the key properties of (3R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-[1-methyl-5-(1,3,4-oxadiazol-2-yl)indol-3-yl]-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]-4-methyl-2-[1-methyl-5-(1,3,4-oxadiazol-2-yl)indol-3-yl]-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one has a molecular weight of 736.70 g/mol, XLogP of 9.27, 8 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]-4-methyl-2-[1-methyl-5-(1,3,4-oxadiazol-2-yl)indol-3-yl]-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 169298833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).